General Information of the Compound
Compound ID
CP0575905
Compound Name
2-methoxy-5-[3-[(4-methylphenyl)carbamoylamino]-4-(5,6,7,8-tetrahydronaphthalen-1-yloxy)phenyl]benzoic acid
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Structure
Formula
C32H30N2O5
Molecular Weight
522.601
Canonical SMILES
COc1ccc(cc1C(O)=O)-c1ccc(Oc2cccc3CCCCc23)c(NC(=O)Nc2ccc(C)cc2)c1
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InChI
InChI=1S/C32H30N2O5/c1-20-10-14-24(15-11-20)33-32(37)34-27-19-23(22-12-16-28(38-2)26(18-22)31(35)36)13-17-30(27)39-29-9-5-7-21-6-3-4-8-25(21)29/h5,7,9-19H,3-4,6,8H2,1-2H3,(H,35,36)(H2,33,34,37)
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InChIKey
CBHNSHQAILYPHI-UHFFFAOYSA-N
Physicochemical Property
logP
7.68392
Rotatable Bonds
7
Heavy Atom Count
39
Polar Areas
96.89
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
4
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: 137650989
ChEMBL ID
CHEMBL4078152
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 = 100 nM
   TI
   LI
   LO
   TS
Cell Viability or Cytotoxicity Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000017 HeLa Homo sapiens (Human)  1
1
IC50 > 30000 nM
   TI
   LI
   LO
   TS