General Information of the Compound
Compound ID
CP0051806
Compound Name
(6S,7S)-6-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)-5-aza-spiro[2.5]octane-7-carboxylic acid hydroxyamide
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Structure
Formula
C20H25N3O3
Molecular Weight
355.438
Canonical SMILES
ONC(=O)[C@H]1CC2(CC2)CN[C@@H]1C(=O)N1CCC(=CC1)c1ccccc1
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InChI
InChI=1S/C20H25N3O3/c24-18(22-26)16-12-20(8-9-20)13-21-17(16)19(25)23-10-6-15(7-11-23)14-4-2-1-3-5-14/h1-6,16-17,21,26H,7-13H2,(H,22,24)/t16-,17-/m0/s1
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InChIKey
SCOVLRMEIYKGOU-IRXDYDNUSA-N
Physicochemical Property
logP
1.566
Rotatable Bonds
3
Heavy Atom Count
26
Polar Areas
81.67
Hydrogen Bond Donor Count
3
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: 16108939
SID: 24755686
ChEMBL ID
CHEMBL373532
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: PT00847, Disintegrin and metalloproteinase domain-containing protein 10
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000218 BT-474 Homo sapiens (Human)  1
1
IC50 = 18 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 33 nM
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 = 18 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 18 nM