General Information of the Compound
Compound ID
CP0671424
Compound Name
Pipamazine
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Structure
Formula
C21H24ClN3OS
Molecular Weight
401.963
Canonical SMILES
NC(=O)C1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1
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InChI
InChI=1S/C21H24ClN3OS/c22-16-6-7-20-18(14-16)25(17-4-1-2-5-19(17)27-20)11-3-10-24-12-8-15(9-13-24)21(23)26/h1-2,4-7,14-15H,3,8-13H2,(H2,23,26)
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InChIKey
OSJJYEUEJRVVOD-UHFFFAOYSA-N
CAS
84-04-8
Physicochemical Property
logP
4.5301
Rotatable Bonds
5
Heavy Atom Count
27
Polar Areas
49.57
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
27

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 6761
SID: 14805909
ChEMBL ID
CHEMBL1909072
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT00817, Cytochrome P450 2D6
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000023 BTI-Tn-5B1-4 Trichoplusia ni (Cabbage looper)  1
1
IC50 = 100 nM
   TI
   LI
   LO
   TS