General Information of the Compound
Compound ID
CP0499407
Compound Name
4-chloro-1'-(2,2-dimethylpropyl)-1-[2-[(6-phenylpyridazin-3-yl)amino]phenyl]spiro[2H-indole-3,4'-piperidine]-7-ol
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Structure
Formula
C33H36ClN5O
Molecular Weight
554.138
Canonical SMILES
CC(C)(C)CN1CCC2(CN(c3c2c(Cl)ccc3O)c2ccccc2Nc2ccc(nn2)-c2ccccc2)CC1
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InChI
InChI=1S/C33H36ClN5O/c1-32(2,3)21-38-19-17-33(18-20-38)22-39(31-28(40)15-13-24(34)30(31)33)27-12-8-7-11-26(27)35-29-16-14-25(36-37-29)23-9-5-4-6-10-23/h4-16,40H,17-22H2,1-3H3,(H,35,37)
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InChIKey
HHZQQMPHZMXNOW-UHFFFAOYSA-N
Physicochemical Property
logP
7.7776
Rotatable Bonds
5
Heavy Atom Count
40
Polar Areas
64.52
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
6
Complexity
40

"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: 90656744
ChEMBL ID
CHEMBL3263064
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 = 511 nM
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   LI
   LO
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