General Information of the Compound
Compound ID
CP0403576
Compound Name
N-[(1S)-2-[[4-[(dimethylamino)methyl]phenyl]methylamino]-2-oxo-1-(4-phenylmethoxyphenyl)ethyl]hexanamide
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Structure
Formula
C31H39N3O3
Molecular Weight
501.671
Canonical SMILES
CCCCCC(=O)N[C@H](C(=O)NCc1ccc(CN(C)C)cc1)c1ccc(OCc2ccccc2)cc1
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InChI
InChI=1S/C31H39N3O3/c1-4-5-7-12-29(35)33-30(31(36)32-21-24-13-15-25(16-14-24)22-34(2)3)27-17-19-28(20-18-27)37-23-26-10-8-6-9-11-26/h6,8-11,13-20,30H,4-5,7,12,21-23H2,1-3H3,(H,32,36)(H,33,35)/t30-/m0/s1
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InChIKey
ZVMLCFAVELVMDS-PMERELPUSA-N
Physicochemical Property
logP
5.3812
Rotatable Bonds
14
Heavy Atom Count
37
Polar Areas
70.67
Hydrogen Bond Donor Count
2
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: 156021333
ChEMBL ID
CHEMBL4648935
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 = 6700 nM
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