UCSF

ZINC01710990

Substance Information

In ZINC since Heavy atoms Benign functionality
October 8th, 2004 20 Yes

CAS Number: 76-84-6

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) 4.59 9.21 -4.12 1 1 0 20 266.384 3

Vendor Notes

Note Type Comments Provided By
Mp [°C] 160 - 164 Acros Organics
Melting_Point 161-164? Alfa-Aesar
Melting_Point 161-164° Alfa-Aesar
BP [°C] 360 Acros Organics
Boiling_Point 360-380? Alfa-Aesar
Boiling_Point 360-380° Alfa-Aesar
S phrase S24/25: Avoid contact with skin and eyes. Acros Organics

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80951-2-O NIH3T3 (Fibroblasts) (cluster #2 Of 4), Other Other 9500 0.35 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80951 Z80951 NIH3T3 (Fibroblasts) 9500 0.35 Functional ≤ 10μM

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

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