General Information of the Compound
Compound ID
CP0051668
Compound Name
(6S,7S)-N-hydroxy-5-methyl-6-(4-phenylpiperazine-1-carbonyl)-5-azaspiro[2.5]octane-7-carboxamide
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Structure
Formula
C20H28N4O3
Molecular Weight
372.469
Canonical SMILES
CN1CC2(CC2)C[C@@H]([C@H]1C(=O)N1CCN(CC1)c1ccccc1)C(=O)NO
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InChI
InChI=1S/C20H28N4O3/c1-22-14-20(7-8-20)13-16(18(25)21-27)17(22)19(26)24-11-9-23(10-12-24)15-5-3-2-4-6-15/h2-6,16-17,27H,7-14H2,1H3,(H,21,25)/t16-,17-/m0/s1
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InChIKey
NJCBPLQYZDLBCA-IRXDYDNUSA-N
Physicochemical Property
logP
0.9411
Rotatable Bonds
3
Heavy Atom Count
27
Polar Areas
76.12
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
Complexity
27

"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: 16108944
SID: 24755691
ChEMBL ID
CHEMBL387202
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 = 230 nM
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