UCSF

ZINC01392369

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Substance Information

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

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

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CAS Number: 338962-33-7

Other Names:

MFCD00974696

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) 4.73 3.67 -16.47 0 4 0 43 332.26 2 ↓

Vendor Notes

Note Type Comments Provided By
melting_point 187 - 189 KeyOrganics

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z81034-1-O A2780 (Ovarian Carcinoma Cells) (cluster #1 Of 2), Other Other 9000 0.29 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z81034 Z81034 A2780 (Ovarian Carcinoma Cells) 9000 0.29 ADME/T ≤ 10μM

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

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