General Information of the Compound
Compound ID
CP0490654
Compound Name
2-[(3S)-4-(4-chlorophenyl)sulfanyl-7-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid
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Synonyms
1H-Pyrrolo(1,2-a)indole-1-acetic acid, 9-((4-chlorophenyl)thio)-6-fluoro-2,3-dihydro-, (1S)-
2-[(1S)-9-[(4-chlorophenyl)sulfanyl]-6-fluoro-1H,2H,3H-benzo[b]pyrrolizin-1-yl]acetic acid
860033-06-3
AJ-56816
BDBM50174361
CHEMBL370606
CS-0034796
GTPL1907
HY-111271
L 888607
L-888,607
L-888607
LMX71OP17X
UNII-LMX71OP17X
ZINC6745293
[(S)-9-(4-Chloro-phenylsulfanyl)-6-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]indol-1-yl]-acetic acid
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Structure
Formula
C19H15ClFNO2S
Molecular Weight
375.852
Canonical SMILES
OC(=O)C[C@@H]1CCn2c1c(Sc1ccc(Cl)cc1)c1ccc(F)cc21
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InChI
InChI=1S/C19H15ClFNO2S/c20-12-1-4-14(5-2-12)25-19-15-6-3-13(21)10-16(15)22-8-7-11(18(19)22)9-17(23)24/h1-6,10-11H,7-9H2,(H,23,24)/t11-/m0/s1
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InChIKey
GSBAVONRPNJJOH-NSHDSACASA-N
Physicochemical Property
logP
5.547
Rotatable Bonds
4
Heavy Atom Count
25
Polar Areas
42.23
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
25

"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: 44403763
ChEMBL ID
CHEMBL370606
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
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO
 Cell Line Info 
Cricetulus griseus (Chinese hamster)  1
1
Ki = 0.8 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( L-888607 )
Drug Name L-888607
Target(s)
Prostaglandin D2 receptor 2 (PTGDR2)
 Target Info 
Inhibitor