General Information of the Compound
Compound ID
CP0561954
Compound Name
4-chloro-1-[2-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]phenyl]-1'-(2,2-dimethylpropyl)spiro[2H-indole-3,4'-piperidine]-7-ol
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Structure
Formula
C31H33Cl2N5OS
Molecular Weight
594.612
Canonical SMILES
CC(C)(C)CN1CCC2(CN(c3c2c(Cl)ccc3O)c2ccccc2Nc2nnc(s2)-c2ccc(Cl)cc2)CC1
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InChI
InChI=1S/C31H33Cl2N5OS/c1-30(2,3)18-37-16-14-31(15-17-37)19-38(27-25(39)13-12-22(33)26(27)31)24-7-5-4-6-23(24)34-29-36-35-28(40-29)20-8-10-21(32)11-9-20/h4-13,39H,14-19H2,1-3H3,(H,34,36)
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InChIKey
NOPWGIRXRPXHPD-UHFFFAOYSA-N
Physicochemical Property
logP
8.4925
Rotatable Bonds
5
Heavy Atom Count
40
Polar Areas
64.52
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
7
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: 73051082
ChEMBL ID
CHEMBL3263074
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 = 13 nM
   TI
   LI
   LO
   TS