Substance Information

In ZINC since Heavy atoms Benign functionality
October 6th, 2004 12 No

CAS Number: 137-26-8

Download: MOL2 SDF SMILES Flexibase



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) 2.21 6.86 -16.65 0 2 0 6 240.444 5

Vendor Notes

Note Type Comments Provided By
BP [°C] 129 (p=20 torr) Acros Organics
Boiling_Point 129?/20mm Alfa-Aesar
Boiling_Point 129°/20mm Alfa-Aesar
Melting_Point 152-155? Alfa-Aesar
Melting_Point 152-155° Alfa-Aesar
Mp [°C] >145 Acros Organics
Therapy antifungal SMDC Iconix
H phrase H317: May cause an allergic skin reaction Acros Organics
P phrase P280: Wear eye protection/face protection Acros Organics
R phrase R20/22: Harmful by inhalation and if swallowed. Acros Organics
S phrase S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. Acros Organics
Hazard XN: Harmful Acros Organics

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MGLL-6-E Monoglyceride Lipase (cluster #6 Of 7), Eukaryotic Eukaryotes 977 0.70 Binding ≤ 10μM
Z50607-5-O Human Immunodeficiency Virus 1 (cluster #5 Of 10), Other Other 1 1.05 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MGLL_HUMAN Q99685 Monoglyceride Lipase, Human 977.237221 0.70 Binding ≤ 1μM
MGLL_HUMAN Q99685 Monoglyceride Lipase, Human 977.237221 0.70 Binding ≤ 10μM
Z50607 Z50607 Human Immunodeficiency Virus 1 0.76 1.06 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Acyl chain remodeling of DAG and TAG
Arachidonate production from DAG
Hormone-sensitive lipase (HSL)-mediated triacylglycerol hydrolysis

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

No pre-computed analogs available. Try a structural similarity search.