General Information of the Compound
Compound ID
CP0482137
Compound Name
1-[2-[bis(2-methylpropyl)amino]-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-(4-methylphenyl)imidazolidin-2-one
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Structure
Formula
C31H37N7O
Molecular Weight
523.685
Canonical SMILES
CC(C)CN(CC(C)C)c1ccc(cc1N1CCN(C1=O)c1ccc(C)cc1)-c1ccccc1-c1nnn[nH]1
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InChI
InChI=1S/C31H37N7O/c1-21(2)19-36(20-22(3)4)28-15-12-24(26-8-6-7-9-27(26)30-32-34-35-33-30)18-29(28)38-17-16-37(31(38)39)25-13-10-23(5)11-14-25/h6-15,18,21-22H,16-17,19-20H2,1-5H3,(H,32,33,34,35)
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InChIKey
KMSVFQYUEPDIMH-UHFFFAOYSA-N
Physicochemical Property
logP
6.40712
Rotatable Bonds
9
Heavy Atom Count
39
Polar Areas
81.25
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
39

"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: 145966837
ChEMBL ID
CHEMBL4209479
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: PT01557, Indoleamine 2,3-dioxygenase 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000017 HeLa Homo sapiens (Human)  1
1
IC50 = 28 nM
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