General Information of the Compound
Compound ID
CP0423115
Compound Name
N-[(1S)-2-[6-(diaminomethylideneamino)hexylamino]-2-oxo-1-(4-phenylmethoxyphenyl)ethyl]hexanamide
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Structure
Formula
C28H41N5O3
Molecular Weight
495.668
Canonical SMILES
CCCCCC(=O)N[C@H](C(=O)NCCCCCCNC(N)=N)c1ccc(OCc2ccccc2)cc1
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InChI
InChI=1S/C28H41N5O3/c1-2-3-7-14-25(34)33-26(27(35)31-19-10-4-5-11-20-32-28(29)30)23-15-17-24(18-16-23)36-21-22-12-8-6-9-13-22/h6,8-9,12-13,15-18,26H,2-5,7,10-11,14,19-21H2,1H3,(H,31,35)(H,33,34)(H4,29,30,32)/t26-/m0/s1
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InChIKey
GCHTUEJQCNIQMH-SANMLTNESA-N
Physicochemical Property
logP
4.16287
Rotatable Bonds
17
Heavy Atom Count
36
Polar Areas
129.33
Hydrogen Bond Donor Count
5
Hydrogen Bond Acceptor Count
4
Complexity
36

"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: 156014586
ChEMBL ID
CHEMBL4635939
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 = 7700 nM
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