General Information of the Compound
Compound ID
CP0436238
Compound Name
methyl (2S)-2-[[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]heptanoyl]amino]-3-methylbutanoate
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Structure
Formula
C15H28N2O5
Molecular Weight
316.398
Canonical SMILES
CCCCC[C@H](CC(=O)NO)C(=O)N[C@@H](C(C)C)C(=O)OC
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InChI
InChI=1S/C15H28N2O5/c1-5-6-7-8-11(9-12(18)17-21)14(19)16-13(10(2)3)15(20)22-4/h10-11,13,21H,5-9H2,1-4H3,(H,16,19)(H,17,18)/t11-,13+/m1/s1
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InChIKey
KNPFXPBWZZUESF-YPMHNXCESA-N
Physicochemical Property
logP
1.3922
Rotatable Bonds
10
Heavy Atom Count
22
Polar Areas
104.73
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
5
Complexity
22

"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: 44567564
ChEMBL ID
CHEMBL457293
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: PT01191, Baculoviral IAP repeat-containing protein 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000156 HT-1080 Homo sapiens (Human)  1
1
IC50 = 1250 nM
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