General Information of the Compound
Compound ID
CP0545972
Compound Name
1-[2-[bis(2-methylpropyl)amino]-5-[2-(methanesulfonamido)phenyl]phenyl]-3-(4-methylphenyl)urea
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Structure
Formula
C29H38N4O3S
Molecular Weight
522.715
Canonical SMILES
CC(C)CN(CC(C)C)c1ccc(cc1NC(=O)Nc1ccc(C)cc1)-c1ccccc1NS(C)(=O)=O
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InChI
InChI=1S/C29H38N4O3S/c1-20(2)18-33(19-21(3)4)28-16-13-23(25-9-7-8-10-26(25)32-37(6,35)36)17-27(28)31-29(34)30-24-14-11-22(5)12-15-24/h7-17,20-21,32H,18-19H2,1-6H3,(H2,30,31,34)
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InChIKey
SXRHMNZWXLPWRM-UHFFFAOYSA-N
Physicochemical Property
logP
6.79592
Rotatable Bonds
10
Heavy Atom Count
37
Polar Areas
90.54
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
4
Complexity
37

"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: 121469296
ChEMBL ID
CHEMBL4206646
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 > 1000 nM
   TI
   LI
   LO
   TS