Details of the Drug

General Information of Drug (ID: DMJCTWO)

Drug Name
L-888607
Synonyms
L-888607; UNII-LMX71OP17X; LMX71OP17X; CHEMBL370606; L 888607; 860033-06-3; GTPL1907; ZINC6745293; BDBM50174361; AJ-56816; 1H-Pyrrolo(1,2-a)indole-1-acetic acid, 9-((4-chlorophenyl)thio)-6-fluoro-2,3-dihydro-, (1S)-; HY-111271; CS-0034796; L-888,607; [(S)-9-(4-Chloro-phenylsulfanyl)-6-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]indol-1-yl]-acetic acid; 2-[(1S)-9-[(4-chlorophenyl)sulfanyl]-6-fluoro-1H,2H,3H-benzo[b]pyrrolizin-1-yl]acetic acid
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 375.8
Logarithm of the Partition Coefficient (xlogp) 4.4
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C19H15ClFNO2S
IUPAC Name
2-[(3S)-4-(4-chlorophenyl)sulfanyl-7-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid
Canonical SMILES
C1CN2C3=C(C=CC(=C3)F)C(=C2[C@@H]1CC(=O)O)SC4=CC=C(C=C4)Cl
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
InChIKey
GSBAVONRPNJJOH-NSHDSACASA-N
Cross-matching ID
PubChem CID
44403763
ChEBI ID
CHEMBL370606
CAS Number
860033-06-3
TTD ID
D0QE3V
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Prostaglandin D2 receptor 2 (PTGDR2) TTQDMX5 PD2R2_HUMAN Inhibitor [2]
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Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Prostaglandin D2 receptor 2 (PTGDR2) DTT PTGDR2 6.11E-02 -0.15 -0.25
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References

1 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 1907).
2 Indole-3-acetic acid antagonists of the prostaglandin D2 receptor CRTH2. J Med Chem. 2005 Oct 6;48(20):6174-7.