General Information of the Compound
Compound ID
CP0552401
Compound Name
N-[(1S)-2-[4-(hydroxymethyl)anilino]-2-oxo-1-(4-phenylmethoxyphenyl)ethyl]hexanamide
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Formula
C28H32N2O4
Molecular Weight
460.574
Canonical SMILES
CCCCCC(=O)N[C@H](C(=O)Nc1ccc(CO)cc1)c1ccc(OCc2ccccc2)cc1
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InChI
InChI=1S/C28H32N2O4/c1-2-3-5-10-26(32)30-27(28(33)29-24-15-11-21(19-31)12-16-24)23-13-17-25(18-14-23)34-20-22-8-6-4-7-9-22/h4,6-9,11-18,27,31H,2-3,5,10,19-20H2,1H3,(H,29,33)(H,30,32)/t27-/m0/s1
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InChIKey
ACHJAXAFWMHNCI-MHZLTWQESA-N
Physicochemical Property
logP
5.1342
Rotatable Bonds
12
Heavy Atom Count
34
Polar Areas
87.66
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
4
Complexity
34

"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
CHEMBL4867754
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 = 18000 nM
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