UCSF

ZINC19366603

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 31st, 2008 21 Yes

Popular Name: 1-(4,4'-dichlorobenzhydryl)piperazine 1-(4,4'-dichlorobenzhydryl)piper…

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CAS Number: 27469-61-0

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) 4.17 8.71 -45.39 2 2 1 20 322.259 3 ↓
Hi High (pH 8-9.5) 4.17 7.3 -2.76 1 2 0 15 321.251 3 ↓

Vendor Notes

Note Type Comments Provided By
MP 107 - 109 Enamine Building Blocks
MP 107-109° Oakwood Chemical
MP 107...109 Enamine Building Blocks
MP 108 - 109 Enamine Building Blocks
MP 109 - 109 Enamine Building Blocks
MP 109 - 111 Enamine Building Blocks
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity 95% Fluorochem
PUBCHEM_PATENT_ID US5470851 IBM Patent Data

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP19A-3-E Cytochrome P450 19A1 (cluster #3 Of 3), Eukaryotic Eukaryotes 1930 0.38 Binding ≤ 10μM
CP2D6-3-E Cytochrome P450 2D6 (cluster #3 Of 3), Eukaryotic Eukaryotes 7300 0.34 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CP19A_RAT P22443 Cytochrome P450 19A1, Rat 1930 0.38 Binding ≤ 10μM
CP2D6_HUMAN P10635 Cytochrome P450 2D6, Human 7300 0.34 ADME/T ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
CYP2E1 reactions
Fatty acids
Miscellaneous substrates
Xenobiotics

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