General Information of the Compound
Compound ID
CP0541334
Compound Name
2-[4-[bis(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]-N-methylsulfonylbenzamide
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Structure
Formula
C30H38N4O4S
Molecular Weight
550.725
Canonical SMILES
CC(C)CN(CC(C)C)c1ccc(cc1NC(=O)Nc1ccc(C)cc1)-c1ccccc1C(=O)NS(C)(=O)=O
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InChI
InChI=1S/C30H38N4O4S/c1-20(2)18-34(19-21(3)4)28-16-13-23(25-9-7-8-10-26(25)29(35)33-39(6,37)38)17-27(28)32-30(36)31-24-14-11-22(5)12-15-24/h7-17,20-21H,18-19H2,1-6H3,(H,33,35)(H2,31,32,36)
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InChIKey
HIVIXBQINYFQKW-UHFFFAOYSA-N
Physicochemical Property
logP
6.11382
Rotatable Bonds
10
Heavy Atom Count
39
Polar Areas
107.61
Hydrogen Bond Donor Count
3
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: 117927565
ChEMBL ID
CHEMBL4213934
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 = 661 nM
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