General Information of the Compound
Compound ID
CP0546990
Compound Name
4-[[[(2S)-2-[(4-phenoxybenzoyl)amino]-2-(4-phenylmethoxyphenyl)acetyl]amino]methyl]benzamide
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Formula
C36H31N3O5
Molecular Weight
585.66
Canonical SMILES
NC(=O)c1ccc(CNC(=O)[C@@H](NC(=O)c2ccc(Oc3ccccc3)cc2)c2ccc(OCc3ccccc3)cc2)cc1
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InChI
InChI=1S/C36H31N3O5/c37-34(40)28-13-11-25(12-14-28)23-38-36(42)33(27-15-19-30(20-16-27)43-24-26-7-3-1-4-8-26)39-35(41)29-17-21-32(22-18-29)44-31-9-5-2-6-10-31/h1-22,33H,23-24H2,(H2,37,40)(H,38,42)(H,39,41)/t33-/m0/s1
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InChIKey
GWDSQJHJVWVYHT-XIFFEERXSA-N
Physicochemical Property
logP
5.9443
Rotatable Bonds
12
Heavy Atom Count
44
Polar Areas
119.75
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
5
Complexity
44

"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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ChEMBL ID
CHEMBL4874769
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: PT01048, Genome polyprotein
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000017 HeLa Homo sapiens (Human)  1
1
EC50 = 1000 nM
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