General Information of the Compound
Compound ID
CP0062382
Compound Name
(6S,7S)-N-hydroxy-6-[(5-methyl-4-phenyl-3,6-dihydropyridin-1(2H)-yl)carbonyl]-5-azaspiro[2.5]octane-7-carboxamide
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Structure
Formula
C21H27N3O3
Molecular Weight
369.465
Canonical SMILES
CC1=C(CCN(C1)C(=O)[C@H]1NCC2(CC2)C[C@@H]1C(=O)NO)c1ccccc1
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InChI
InChI=1S/C21H27N3O3/c1-14-12-24(10-7-16(14)15-5-3-2-4-6-15)20(26)18-17(19(25)23-27)11-21(8-9-21)13-22-18/h2-6,17-18,22,27H,7-13H2,1H3,(H,23,25)/t17-,18-/m0/s1
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InChIKey
KALKLNBLKRHXMI-ROUUACIJSA-N
Physicochemical Property
logP
1.9561
Rotatable Bonds
3
Heavy Atom Count
27
Polar Areas
81.67
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
4
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: 16108948
SID: 24755695
ChEMBL ID
CHEMBL218586
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 = 1000 nM
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