General Information of the Compound
Compound ID
CP0505048
Compound Name
(R)-2-(7-(2-(2-chloro-4-fluorophenyl)-N-methylacetamido)-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl)acetic acid
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Structure
Formula
C23H22ClFN2O3
Molecular Weight
428.891
Canonical SMILES
CN([C@@H]1CCc2c(CC(O)=O)c3ccccc3n2C1)C(=O)Cc1ccc(F)cc1Cl
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InChI
InChI=1S/C23H22ClFN2O3/c1-26(22(28)10-14-6-7-15(25)11-19(14)24)16-8-9-21-18(12-23(29)30)17-4-2-3-5-20(17)27(21)13-16/h2-7,11,16H,8-10,12-13H2,1H3,(H,29,30)/t16-/m1/s1
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InChIKey
JBMADIMRIMXVLO-MRXNPFEDSA-N
Physicochemical Property
logP
4.0768
Rotatable Bonds
5
Heavy Atom Count
30
Polar Areas
62.54
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
30

"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: 54581747
ChEMBL ID
CHEMBL1778511
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
CL000065 HEK293-EBNA Homo sapiens (Human)  1
1
Ki = 184 nM
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