General Information of the Compound
Compound ID
CP0514257
Compound Name
(2S,3S)-N-hydroxy-2-((R)-3-phenylpyrrolidine-1-carbonyl)piperidine-3-carboxamide
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Structure
Formula
C17H23N3O3
Molecular Weight
317.389
Canonical SMILES
ONC(=O)[C@H]1CCCN[C@@H]1C(=O)N1CC[C@@H](C1)c1ccccc1
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InChI
InChI=1S/C17H23N3O3/c21-16(19-23)14-7-4-9-18-15(14)17(22)20-10-8-13(11-20)12-5-2-1-3-6-12/h1-3,5-6,13-15,18,23H,4,7-11H2,(H,19,21)/t13-,14-,15-/m0/s1
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InChIKey
ONHHOEXQJXSXKC-KKUMJFAQSA-N
Physicochemical Property
logP
0.8761
Rotatable Bonds
3
Heavy Atom Count
23
Polar Areas
81.67
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
4
Complexity
23

"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: 44418977
ChEMBL ID
CHEMBL221537
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: PT01233, Receptor tyrosine-protein kinase erbB-2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000218 BT-474 Homo sapiens (Human)  1
1
IC50 = 560 nM
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