UCSF

ZINC17146904

Substance Information

In ZINC since Heavy atoms Benign functionality
September 16th, 2008 18 Yes

CAS Numbers: 54965-21-8 , [54965-21-8]

Other Names:

((Propylthio)-5 1H-benzimidazolyl-2) carbamate de methyle

((Propylthio)-5 1H-benzimidazolyl-2) carbamate de methyle [French]

((Propylthio)-5 1H-benzimidazolyl-2) carbamate de methyle [French]; (5-(Propylthio)-1H-benzimidazol-2-yl)carbamic acid methyl ester; 5-(Propylthio)-2-carbomethoxyaminobenzimidazole; ALBENDAZOLE; ALBENZA; Albendazol [INN-Spanish]; Albendazole [USAN:INN:BAN

(5-(Propylthio)-1H-benzimidazol-2-yl)carbamic acid methyl ester

(5-Propylsulfanyl-1H-benzoimidazol-2-yl)-carbamic acid methyl ester

bendazole

5-(Propylthio)-2-carbomethoxyaminobenzimidazole

54965-21-8

54965-21-8; albendazole

54965-21-8; Albendazole (JAN/USP/INN); Albenza (TN); D00134

54965-21-8; Albendazole; C01779

54965-21-8; Albendazole; CPD000036735; SAM002589939

54965-21-8; Albendazole; Prestwick_675

A4673_FLUKA

A4673_SIGMA

AB00052377

AC-015

AC1L1CVL

AC1Q2YKD

AKOS000540882

Alben

Albendazol

Albendazol [INN-Spanish]

Albendazole (Albenza)

Albendazole (BAN

Albendazole (JAN/USP/INN)

Albendazole Armstrong Brand

Albendazole Diba Brand

Albendazole Fustery Brand

Albendazole Hormona Brand

Albendazole Liferpal Brand

Albendazole Monohydrochloride

Albendazole Noe-Socopharm Brand

Albendazole Pfizer Brand

Albendazole Sanicoopa Brand

Albendazole Valdecasas Brand

Albendazole [USAN:INN:BAN:JAN]

Albendazole, 98+%

Albendazole; CPD000036735; SAM002589939

Albendazolum

Albendazolum [INN-Latin]

Albendoral

Albenza

Albenza (TN)

Albenza, Eskazole, Zentel, Andazol

Albenza, Eskazole, Zentel, Andazol, Albendazole

Armstrong Brand of Albendazole

BAS 00439961

BB_SC-1386

Bendapar

Bermosol

BIDD:GT0615

Bilutac

BIM-0051849.0001

BPBio1_000038

BRD-K79131256-001-04-7

BSPBio_000034

BSPBio_002548

C01779

CARBAMIC ACID, (5-(PROPYLTHIO)-1H-BENZIMIDAZOL-2-YL)-, METHYL ESTER

Carbamic acid, [5-(propylthio)-1H-benzimidazol-2-yl]-, methyl ester

CAS-54965-21-8

CHEBI:16664

CHEBI:506787

CHEMBL1483

ChemDiv1_000190

ChemDivAM_000003

CID2082

CPD000036735

D00134

D015766

DAP000951

DB00518

Diba Brand of Albendazole

Digezanol

Disthelm

Disthelm, Mediamix V

DivK1c_000704

EINECS 259-414-7

Endoplus

Eskazole

FDA

Fustery Brand of Albendazole

Gascop

Helmintal

HMS1568B16

HMS1922K04

HMS2090G19

HMS2093K13

HMS502D06

HMS587I14

Hormona Brand of Albendazole

HSDB 7444

HXHWSAZORRCQMX-UHFFFAOYSA-

I01-0380

IDI1_000704

InChI=1/C12H15N3O2S/c1-3-6-18-8-4-5-9-10(7-8)14-11(13-9)15-12(16)17-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16)

INN

JAN

KBio1_000704

KBio2_002012

KBio2_004580

KBio2_007148

KBioGR_000801

KBioSS_002012

Liferpal Brand of Albendazole

LS-50618

Lurdex

Mediamix V Disthelm

methoxy-N-(5-propylthiobenzimidazol-2-yl)carboxamide

methyl (5-(propylthio)-1H-benzo[d]imidazol-2-yl)carbamate

Methyl 5-(propyl-thio)-2-benzimidazolecarbamate

Methyl 5-(propylthio)-2-benzimidazolecarbamate

Methyl 5-n-propylthio-2-benzimidazolecarbamate

Methyl 5-propylthio-2-benzimidazolecarbamate, 98%

methyl N-(6-propylsulfanyl-1H-benzimidazol-2-yl)carbamate

methyl N-[6-(propylsulfanyl)-1H-1,3-benzodiazol-2-yl]carbamate

methyl [(2Z)-5-(propylsulfanyl)-1,3-dihydro-2H-benzimidazol-2-ylidene]carbamate

methyl [5-(propylsulfanyl)-1H-benzimidazol-2-yl]carbamate

methyl [5-(propylthio)-1H-benzimidazol-2-yl]carbamate

Methyl [5-(Propylthio)Benzimidazol-2-yl]Carbamate

methyl [6-(propylsulfanyl)-1H-benzimidazol-2-yl]carbamate

Methyl-5-[propylthio]-2-benzimidazole carbamate

Metiazol

MFCD00083232

MFCD01220143

MLS000069722

MolPort-000-726-929

MolPort-000-760-571

MolPort-001-932-918

Monohydrochloride, Albendazole

NCGC00016876-01

NCGC00016876-02

NCGC00022896-03

NCGC00022896-04

NCGC00022896-05

NCGC00022896-06

NCGC00022896-07

NINDS_000704

Noe Socopharm Brand of Albendazole

Noe-Socopharm Brand of Albendazole

NSC 220008

NSC220008

O-Methyl N-(5-(propylthio)-2-benzimidazolyl)carbamate

Oprea1_429292

Oprea1_585016

Oprea1_640007

Pfizer Brand of Albendazole

Prestwick0_000247

Prestwick1_000247

Prestwick2_000247

Prestwick3_000247

Prestwick_675

Proftril

S1640_Selleck

SAM002589939

Sanicoopa Brand of Albendazole

SK&F 62979

SK&F-62979

SK&F62979

SKF 62979

SKF-62979

SKF62979

Smith Kline & French Brand of Albendazole

SmithKline Beecham Brand of Albendazole

SMR000036735

SPBio_002253

SPECTRUM1503903

Spectrum4_000201

Spectrum5_001567

Spectrum_001532

STK387550

STL046130

STOCK2S-67946

TL8003543

UNII-F4216019LN

USAN

USP)

V Disthelm, Mediamix

Valbazen

Valdecasas Brand of Albendazole

VU0239747-6

Zental

Zentel

ZINC17146904

[5-(Propylthio)benzimidazol-2-yl]carbamic Acid Methyl Ester

[5-(Propythio)-1H-benzimidazol-2-yl]carbamic acid methyl ester

Download: MOL2 SDF SMILES Flexibase

Annotations

Vendors

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.92 5.45 -9.77 2 5 0 70 265.338 4

Vendor Notes

Note Type Comments Provided By
mechanism . ZereneX Building Blocks
ALOGPS_SOLUBILITY 2.28e-02 g/l DrugBank-approved
Mp [°C] 208 - 210 Acros Organics
Melting_Point 208-210? Alfa-Aesar
Melting Pt.: 208-210?C Toronto Research Chemicals
Melting_Point 208-210° Alfa-Aesar
MP 210 TCI
MP 215 - 217 Enamine Building Blocks
purity 9.500000000000000e+001 Enamine Building Blocks
Indications anthelmintic KeyOrganics Bioactives
biological_use Anthelmintic. IBScreen Bioactives
biological_use Anthelmintic. Investigated for treatment of chronic stronglyoidiasis, and for microsporidiosis in AIDS patients ZereneX Building Blocks
mechanism Causes degenerative alterations in the tegument and intestinal cells of the worm by binding to the colchicine-sensitive site of tubulin, IBScreen Bioactives
mechanism Degenerative changes in the endoplasmic reticulum, the mitochondria of the germinal layer, and the subsequent release of lysosomes result in decreased production of adenosine triphosphate (ATP), IBScreen Bioactives
Solubility: DMSO Toronto Research Chemicals
mechanism Due to diminished energy production, the parasite is immobilized and eventually dies IBScreen Bioactives
H phrase H335: May cause respiratory irritation Acros Organics
biological_use Investigated for treatment of chronic stronglyoidiasis, and for microsporidiosis in AIDS patients IBScreen Bioactives
PUBCHEM_SUBSTANCE_COMMENT NCC_SAMPLE_SUPPLIER : LightBiologicals; NCC_SUPPLIER_STRUCTURE_ID : A-7346; NCC_SUPPLIER_SAMPLE_COMMENTS : OFF-WHITE POWDER NIH Clinical Collection via PubChem
Target Others Selleck Chemicals
P phrase P201: Obtain special instructions before use Acros Organics
R phrase R61: May cause harm to the unborn child. Acros Organics
S phrase S53: Avoid exposure - obtain special instructions before use. Acros Organics
PUBCHEM_SUBSTANCE_COMMENT SAMPLE_SUPPLIER: LightBiologicals; SUPPLIER_STRUCTURE_ID: A-7346; SUPPLIER_COMMENTS: OFF-WHITE POWDER NIH Clinical Collection via PubChem
Hazard T: Toxic Acros Organics
mechanism The loss of the cytoplasmic microtubules leads to impaired uptake of glucose by the larval and adult stages of the susceptible parasites, and depletes their glycogen stores. IBScreen Bioactives
mechanism thus inhibiting its polymerization or assembly into microtubules. IBScreen Bioactives
Purity USP24 APIChem
mechanism which is the energy required for the survival of the helminth. IBScreen Bioactives

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z100715-2-O Nippostrongylus Brasiliensis (cluster #2 Of 2), Other Other 340 0.50 Functional ≤ 10μM
Z50467-2-O Trichomonas Vaginalis (cluster #2 Of 3), Other Other 1592 0.45 Functional ≤ 10μM
Z50468-2-O Giardia Intestinalis (cluster #2 Of 4), Other Other 37 0.58 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50468 Z50468 Giardia Intestinalis 37 0.58 Functional ≤ 10μM
Z100715 Z100715 Nippostrongylus Brasiliensis 340 0.50 Functional ≤ 10μM
Z50467 Z50467 Trichomonas Vaginalis 1590.5 0.45 Functional ≤ 10μM

Analogs ( Draw Identity 99% 90% 80% 70% )