General Information of the Compound
Compound ID
CP0505209
Compound Name
4-{5-chloro-1'-[(4-chlorophenyl)methyl]-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-2,2',5'-trione}butanoic acid
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Structure
Formula
C22H18Cl2N2O5
Molecular Weight
461.301
Canonical SMILES
OC(=O)CCCN1C(=O)C2(CC(=O)N(Cc3ccc(Cl)cc3)C2=O)c2cc(Cl)ccc12
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InChI
InChI=1S/C22H18Cl2N2O5/c23-14-5-3-13(4-6-14)12-26-18(27)11-22(21(26)31)16-10-15(24)7-8-17(16)25(20(22)30)9-1-2-19(28)29/h3-8,10H,1-2,9,11-12H2,(H,28,29)
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InChIKey
RQSLCLGHMUZKAM-UHFFFAOYSA-N
Physicochemical Property
logP
3.4017
Rotatable Bonds
6
Heavy Atom Count
31
Polar Areas
94.99
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
31

"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: 15949007
SID: 22420411
ChEMBL ID
CHEMBL259285
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: PT01171, Prostaglandin D2 receptor 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  2
1
EC50 = 5600 nM
   TI
   LI
   LO
   TS
2
Ki = 758 nM
   TI
   LI
   LO
   TS