General Information of the Compound
Compound ID
CP0568975
Compound Name
4-chloro-1'-(2,2-dimethylpropyl)-1-[2-[[5-(4-methylphenyl)pyridin-2-yl]amino]phenyl]spiro[2H-indole-3,4'-piperidine]-7-ol
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Structure
Formula
C35H39ClN4O
Molecular Weight
567.177
Canonical SMILES
Cc1ccc(cc1)-c1ccc(Nc2ccccc2N2CC3(CCN(CC(C)(C)C)CC3)c3c2c(O)ccc3Cl)nc1
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InChI
InChI=1S/C35H39ClN4O/c1-24-9-11-25(12-10-24)26-13-16-31(37-21-26)38-28-7-5-6-8-29(28)40-23-35(32-27(36)14-15-30(41)33(32)40)17-19-39(20-18-35)22-34(2,3)4/h5-16,21,41H,17-20,22-23H2,1-4H3,(H,37,38)
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InChIKey
JJFMYGCJRSWNRN-UHFFFAOYSA-N
Physicochemical Property
logP
8.69102
Rotatable Bonds
5
Heavy Atom Count
41
Polar Areas
51.63
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
Complexity
41

"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: 90656743
ChEMBL ID
CHEMBL3263063
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: PT01877, P2Y purinoceptor 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 343 nM
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   LI
   LO
   TS