General Information of the Compound
Compound ID
CP0423114
Compound Name
4-(4-chlorophenyl)-N-[(1S)-2-[[4-(diaminomethylideneamino)phenyl]methylamino]-2-oxo-1-(4-phenylmethoxyphenyl)ethyl]benzamide;2,2,2-trifluoroacetic acid
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Structure
Formula
C38H33ClF3N5O5
Molecular Weight
732.159
Canonical SMILES
OC(=O)C(F)(F)F.NC(=N)Nc1ccc(CNC(=O)[C@@H](NC(=O)c2ccc(cc2)-c2ccc(Cl)cc2)c2ccc(OCc3ccccc3)cc2)cc1
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InChI
InChI=1S/C36H32ClN5O3.C2HF3O2/c37-30-16-12-27(13-17-30)26-8-10-29(11-9-26)34(43)42-33(35(44)40-22-24-6-18-31(19-7-24)41-36(38)39)28-14-20-32(21-15-28)45-23-25-4-2-1-3-5-25;3-2(4,5)1(6)7/h1-21,33H,22-23H2,(H,40,44)(H,42,43)(H4,38,39,41);(H,6,7)/t33-;/m0./s1
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InChIKey
RHURYQSSLRZGML-WAQYZQTGSA-N
Physicochemical Property
logP
7.31217
Rotatable Bonds
11
Heavy Atom Count
52
Polar Areas
166.63
Hydrogen Bond Donor Count
6
Hydrogen Bond Acceptor Count
5
Complexity
52

"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: 156011928
ChEMBL ID
CHEMBL4638299
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 = 7100 nM
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