UCSF

ZINC40916125

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Substance Information

In ZINC since Heavy atoms Benign functionality
April 13th, 2010 35 Yes

Popular Name: N-[3-[(4aR,8aS)-1-(3,3-dimethylbutyl)-4-hydroxy-2-oxo-4a,5,6,7,8,8a-hexahydroquinolin-3-yl]-1,1-diox N-[3-[(4aR,8aS)-1-(3,3-dimethylb…

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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) 2.52 4.3 -59.84 1 10 -1 144 523.657 6 ↓
Hi High (pH 8-9.5) 3.10 3.8 -219.61 0 10 -3 152 521.641 6 ↓
Mid Mid (pH 6-8) 2.52 3.74 -26.84 1 10 0 144 523.657 6 ↓
Mid Mid (pH 6-8) 3.10 4.13 -109.25 1 10 -2 150 522.649 6 ↓
Lo Low (pH 4.5-6) 2.52 4.13 -28.15 2 10 0 142 524.665 6 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50643-2-O Hepatitis C Virus (cluster #2 Of 5), Other Other 33 0.30 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50643 Z50643 Hepatitis C Virus 33 0.30 Functional ≤ 10μM

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