General Information of the Compound
Compound ID
CP0275926
Compound Name
(5S,6S)-N-hydroxy-6-(4-phenylpiperazine-1-carbonyl)spiro[2.5]octane-5-carboxamide
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Structure
Formula
C20H27N3O3
Molecular Weight
357.454
Canonical SMILES
ONC(=O)[C@H]1CC2(CC2)CC[C@@H]1C(=O)N1CCN(CC1)c1ccccc1
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InChI
InChI=1S/C20H27N3O3/c24-18(21-26)17-14-20(8-9-20)7-6-16(17)19(25)23-12-10-22(11-13-23)15-4-2-1-3-5-15/h1-5,16-17,26H,6-14H2,(H,21,24)/t16-,17-/m0/s1
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InChIKey
ZFHJWQWVJPMAIW-IRXDYDNUSA-N
Physicochemical Property
logP
2.0371
Rotatable Bonds
3
Heavy Atom Count
26
Polar Areas
72.88
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
Complexity
26

"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: 44583623
ChEMBL ID
CHEMBL521719
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 = 100 nM
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