UCSF

ZINC01532734

Substance Information

In ZINC since Heavy atoms Benign functionality
October 6th, 2004 14 Yes

Other Names:

1, 4-Bis(aminopropyl)butanediamine

1,4-Bis(aminopropyl) butanediamine; 1,4-Bis(aminopropyl)butanediamine; 1,4-Butanediamine, N,N'-bis(3-aminopropyl)-; 1,4-Diaminobutane, N,N'-bis(3-aminopropyl)-; 4,9-Diaza-1,12-dodecanediamine; 4,9-Diazadodecamethylenediamine; AI3-26633; BRN 1750791; Diami

1,4-Bis(aminopropyl)butanediamine tetrahydrochloride; 1,4-Butanediamine, N,N'-bis(3-aminopropyl)-, tetrahydrochloride; 1,4-Butanediamino, N,N'-bis(3-aminopropyl), tetrahydrochloride; 4,9-Diazoniadodecamethylenediammonium tetrachloride; EINECS 206-189-8; G

1,5,10,14-Tetraazatetradecane; 4,9-Diaza-1,12-dodecanediamine; 4,9-Diazadodecamethylenediamine; 4,9-Diazadodecane-1,12-diamine; diaminopropyl-tetramethylenediamine; Diaminopropyltetramethylenediamine; Gerontine; Musculamine; N,N'-bis(3-aminopropyl)-1,4-Bu

1,5,10,14-Tetraazatetradecane;4,9-Diaza-1,12-dodecanediamine;4,9-Diazadodecamethylenediamine;4,9-Diazadodecane-1,12-diamine;Diaminopropyl-tetramethylenediamine;Diaminopropyltetramethylenediamine;Gerontine;Musculamine;N,N'-Bis(3-aminopropyl)-1,4-Butanediam

4,9-Diaza-1,12-dodecanediamine

4,9-diaza-1,12-dodecanediamine; 4,9-diazadodecane-1,12-diamine

4,9-Diazadodecane-1,12-diamine

71-44-3; C00750; N,N'-Bis(3-aminopropyl)-1,4-butanediamine; Spermine

71-44-3; diaminopropyl-tetramethylenediamine; gerontine; musculamine; neuridine; spermine

CHEBI:45583; CHEBI:9219; CHEBI:26734; CHEBI:15098

DNC010766

Gerontine

LS-190320

MFCD00008215

MFCD00012914

MFCD00050839

Musculamine

N,N'-Bis(3-aMinopropyl)-1,4-butanediaMine Tetrahydrochloride

n,n'-bis(3-aminopropyl)-1,4-diaminobutane

N,N'-Bis-(3-aminopropyl)-1,4-diaminobutane

N,N-Bis(3-aminopropyl)-1,4-butanediamine

N,N-Bis(3-aminopropyl)-butane-1,4-diamine

N1,N1'-(Butane-1,4-diyl)bis(propane-1,3-diamine)

N1,N1'-(Butane-1,4-diyl)bis(propane-1,3-diamine) tetrahydrochloride

Neuridine

Spermin

SPERMINE (FULLY PROTONATED FORM); spermine; spermine (fully protonated)

Spermine dihydrate

SperMine Phosphate Hexahydrate

Spermine tetra HCl

Spermine tetra, HCl

Spermine tetrahydrochloride

Spermine [71-44-3]; (N,N-Bis-(3-aminopropyl)-1,4-diaminobutane)

spermine(4+)

Spermine, 97%

Spermine-[2H8].4HCl

SPERMINE; [71-44-3]

sperminephosphate,n,n'-bis(3-amino-n-propyl)putrescinephosphate,diaminopropyltetramethylenediaminephosphate,alpha,

sperminephosphatehexahydrate

SS-7578

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) -2.13 0.14 -262.68 10 4 4 88 206.378 11
Hi High (pH 8-9.5) -2.13 -0.62 -97.52 8 4 2 85 204.362 11
Hi High (pH 8-9.5) -2.13 -1.59 -88.23 8 4 2 82 204.362 11
Mid Mid (pH 6-8) -2.13 -0.24 -176.35 9 4 3 87 205.37 11
Mid Mid (pH 6-8) -2.13 -1.2 -164.19 9 4 3 84 205.37 11

Vendor Notes

Note Type Comments Provided By
BP [°C] 130 (p=0.1 torr) Acros Organics
Boiling_Point 150?/5mm Alfa-Aesar
Boiling_Point 150°/5mm Alfa-Aesar
ALOGPS_SOLUBILITY 2.19e+00 g/l DrugBank-nutriceuticals
Mp [°C] 26 - 30 Acros Organics
Melting_Point 28-30? Alfa-Aesar
Melting_Point 28-30° Alfa-Aesar
M.P 310-311 °C Indofine
Purity 95% Fluorochem
Purity >99% Fluorochem
UniProt Database Links ALB2_LATSA; AOC1_HUMAN; AOC1_MOUSE; AOC1_PIG; AOC1_RAT; DCAM_ACACA; DCAM_DICDI; DCAM_XENLA; DCAM_YEAST; FMS1_YEAST; LOXL2_HUMAN; METK2_BRAJU; METK3_BRAJU; METK4_BRAJU; PAA1_YEAST; PAIA_BACSU; PAO1_ARATH; PAO3_ARATH; PAO4_ARATH; PAOX_BOVIN; PAOX_HUMAN; PAO ChEBI
Hazard C: Corrosive Acros Organics
Patent Database Links EP1151997; EP1369134; EP1903028; EP1903068; EP1935434; EP1938843; EP1985309; US2004071654; US2005085555; US2005175543; US2005245615; US2006281820; US2007184151; US2008032288; US2008145413; WO2007114549; WO2007120899; WO2007123771; WO2007130073 ChEBI
SOLUBILITY H2O: 1 M at 20 C, clear, colorless Indofine
H phrase H314: Causes severe skin burns and eye damage Acros Organics
therap immune modulator MicroSource Spectrum
P phrase P280: Wear protective gloves/protective clothing/eye protection/face protection Acros Organics
P phrase P280: Wear protective gloves/protective clothing/eye protection/face protection; P305 + P351 + P338: IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing; P260: Do not breathe dust Acros Organics
R phrase R34: Causes burns. Acros Organics
Reactome Database Links REACT_14811; REACT_14825; REACT_2194; REACT_22221; REACT_22348 ChEBI

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CAH14-2-E Carbonic Anhydrase XIV (cluster #2 Of 8), Eukaryotic Eukaryotes 860 0.61 Binding ≤ 10μM
CAH4-5-E Carbonic Anhydrase IV (cluster #5 Of 16), Eukaryotic Eukaryotes 10 0.80 Binding ≤ 10μM
CAH5A-4-E Carbonic Anhydrase VA (cluster #4 Of 10), Eukaryotic Eukaryotes 840 0.61 Binding ≤ 10μM
CAH5B-5-E Carbonic Anhydrase VB (cluster #5 Of 9), Eukaryotic Eukaryotes 830 0.61 Binding ≤ 10μM
CAH6-3-E Carbonic Anhydrase VI (cluster #3 Of 8), Eukaryotic Eukaryotes 990 0.60 Binding ≤ 10μM
CAH7-3-E Carbonic Anhydrase VII (cluster #3 Of 8), Eukaryotic Eukaryotes 710 0.61 Binding ≤ 10μM
CASP2-3-E Caspase-2 (cluster #3 Of 3), Eukaryotic Eukaryotes 8500 0.51 Binding ≤ 10μM
Z100250-2-O Calf Thymus DNA (cluster #2 Of 2), Other Other 4300 0.54 Binding ≤ 10μM
Z104302-6-O Glutamate NMDA Receptor (cluster #6 Of 7), Other Other 5200 0.53 Binding ≤ 10μM
Z80193-7-O L1210 (Lymphocytic Leukemia Cells) (cluster #7 Of 12), Other Other 390 0.64 Functional ≤ 10μM
Z80608-2-O ZR-75-1 (Breast Carcinoma Cells) (cluster #2 Of 4), Other Other 200 0.67 Functional ≤ 10μM
Z80712-6-O T47D (Breast Carcinoma Cells) (cluster #6 Of 7), Other Other 920 0.60 Functional ≤ 10μM
Z81252-6-O MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #6 Of 11), Other Other 280 0.66 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CAH4_HUMAN P22748 Carbonic Anhydrase IV, Human 10 0.80 Binding ≤ 1μM
CAH5A_HUMAN P35218 Carbonic Anhydrase VA, Human 840 0.61 Binding ≤ 1μM
CAH5B_HUMAN Q9Y2D0 Carbonic Anhydrase VB, Human 830 0.61 Binding ≤ 1μM
CAH6_HUMAN P23280 Carbonic Anhydrase VI, Human 990 0.60 Binding ≤ 1μM
CAH7_HUMAN P43166 Carbonic Anhydrase VII, Human 710 0.61 Binding ≤ 1μM
CAH14_HUMAN Q9ULX7 Carbonic Anhydrase XIV, Human 860 0.61 Binding ≤ 1μM
Z100250 Z100250 Calf Thymus DNA 4300 0.54 Binding ≤ 10μM
CAH4_HUMAN P22748 Carbonic Anhydrase IV, Human 10 0.80 Binding ≤ 10μM
CAH5A_HUMAN P35218 Carbonic Anhydrase VA, Human 840 0.61 Binding ≤ 10μM
CAH5B_HUMAN Q9Y2D0 Carbonic Anhydrase VB, Human 830 0.61 Binding ≤ 10μM
CAH6_HUMAN P23280 Carbonic Anhydrase VI, Human 990 0.60 Binding ≤ 10μM
CAH7_HUMAN P43166 Carbonic Anhydrase VII, Human 710 0.61 Binding ≤ 10μM
CAH14_HUMAN Q9ULX7 Carbonic Anhydrase XIV, Human 860 0.61 Binding ≤ 10μM
CASP2_HUMAN P42575 Caspase-2, Human 8500 0.51 Binding ≤ 10μM
Z104302 Z104302 Glutamate NMDA Receptor 5200 0.53 Binding ≤ 10μM
Z80193 Z80193 L1210 (Lymphocytic Leukemia Cells) 390 0.64 Functional ≤ 10μM
Z81252 Z81252 MDA-MB-231 (Breast Adenocarcinoma Cells) 280 0.66 Functional ≤ 10μM
Z80712 Z80712 T47D (Breast Carcinoma Cells) 2100 0.57 Functional ≤ 10μM
Z80608 Z80608 ZR-75-1 (Breast Carcinoma Cells) 200 0.67 Functional ≤ 10μM

Direct Reactome Annotations (via ChEBI)

Description Species
Interconversion of polyamines
Metabolism of polyamines
Organic cation transport
Polyamines are oxidized to amines, aldehydes and H2O2 by PAOs

Reactome Annotations from Targets (via Uniprot)

Description Species
Erythrocytes take up carbon dioxide and release oxygen
Erythrocytes take up oxygen and release carbon dioxide
NADE modulates death signalling
NOD1/2 Signaling Pathway
Reversible hydration of carbon dioxide

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