UCSF

ZINC40872977

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Substance Information

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

Popular Name: N-[[2-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-2-(4-fluorophenoxy)-N-met N-[[2-[4-[[(3S,5R)-3,5-dimethylp…

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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) 4.76 13.81 -46.18 2 5 1 49 476.616 8 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP3A4-2-E Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic Eukaryotes 7300 0.21 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CP3A4_HUMAN P08684 Cytochrome P450 3A4, Human 6000 0.21 ADME/T ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Aflatoxin activation and detoxification
Xenobiotics

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