UCSF

ZINC01381973

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
August 16th, 2004 24 Yes

Popular Name: 1-(4-chlorophenyl)-4-(trifluoromethyl)[1,2,4]triazolo[4,3-a]quinoxaline 1-(4-chlorophenyl)-4-(trifluorom…

Find On: PubMed — Wikipedia — Google

CAS Number: 338773-13-0

Other Names:

MFCD00974644

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) 5.30 9.83 -12.02 0 4 0 43 348.715 2 ↓

Vendor Notes

Note Type Comments Provided By
melting_point 217 - 220 KeyOrganics

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80583-3-O Vero (Kidney Cells) (cluster #3 Of 3), Other Other 1200 0.35 ADME/T ≤ 10μM
Z80612-1-O 2008 (Ovarian Carcinoma Cells) (cluster #1 Of 1), Other Other 2500 0.33 ADME/T ≤ 10μM
Z81034-1-O A2780 (Ovarian Carcinoma Cells) (cluster #1 Of 2), Other Other 4700 0.31 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80612 Z80612 2008 (Ovarian Carcinoma Cells) 2500 0.33 ADME/T ≤ 10μM
Z81034 Z81034 A2780 (Ovarian Carcinoma Cells) 2300 0.33 ADME/T ≤ 10μM
Z80583 Z80583 Vero (Kidney Cells) 1200 0.35 ADME/T ≤ 10μM

Rings

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

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