General Information of the Compound
Compound ID
CP0484740
Compound Name
methyl 2-[[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]heptanoyl]amino]acetate
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Structure
Formula
C12H22N2O5
Molecular Weight
274.317
Canonical SMILES
CCCCC[C@H](CC(=O)NO)C(=O)NCC(=O)OC
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InChI
InChI=1S/C12H22N2O5/c1-3-4-5-6-9(7-10(15)14-18)12(17)13-8-11(16)19-2/h9,18H,3-8H2,1-2H3,(H,13,17)(H,14,15)/t9-/m1/s1
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InChIKey
OIMBKAUSTHYLTI-SECBINFHSA-N
Physicochemical Property
logP
0.3676
Rotatable Bonds
9
Heavy Atom Count
19
Polar Areas
104.73
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
5
Complexity
19

"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: 44567563
ChEMBL ID
CHEMBL457060
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 = 1540 nM
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