General Information of the Compound
Compound ID
CP0128710
Compound Name
(1S,2S)-N-hydroxy-2-(4-phenylpiperazine-1-carbonyl)cyclohexanecarboxamide
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Structure
Formula
C18H25N3O3
Molecular Weight
331.416
Canonical SMILES
ONC(=O)[C@H]1CCCC[C@@H]1C(=O)N1CCN(CC1)c1ccccc1
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InChI
InChI=1S/C18H25N3O3/c22-17(19-24)15-8-4-5-9-16(15)18(23)21-12-10-20(11-13-21)14-6-2-1-3-7-14/h1-3,6-7,15-16,24H,4-5,8-13H2,(H,19,22)/t15-,16-/m0/s1
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InChIKey
UMKOSVICWGLVQX-HOTGVXAUSA-N
Physicochemical Property
logP
1.647
Rotatable Bonds
3
Heavy Atom Count
24
Polar Areas
72.88
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
Complexity
24

"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: 44583622
ChEMBL ID
CHEMBL496212
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 = 470 nM
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