Details of the Drug

General Information of Drug (ID: DMLQ71Y)

Drug Name
GR-159897
Synonyms
CHEMBL2110370; GR 159897; 158848-32-9; 5-FLUORO-3-[2-[4-METHOXY-4-[[(R)-PHENYLSULPHINYL]METHYL]-1-PIPERIDINYL]ETHYL]-1H-INDOLE; GR-159897; GR-159,897; GTPL2115; CHEBI:92912; MolPort-023-276-059; ZINC7999073; BDBM50212987; AKOS025147300; AKOS024456505; NCGC00381706-02; KB-309739; SR-01000597395; SR-01000597395-1; 5-fluoro-3-[2-[4-methoxy-4-[[(R)-phenylsulfinyl]methyl]piperidin-1-yl]ethyl]-1H-indole; 5-Fluoro-3-[2-[4-methoxy-4-[[ -phenylsulphinyl]methyl]-1-piperidinyl]ethyl]-1H-indole
Indication
Disease Entry ICD 11 Status REF
Anxiety disorder 6B00-6B0Z Terminated [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 414.5
Logarithm of the Partition Coefficient (xlogp) 3.4
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C23H27FN2O2S
IUPAC Name
5-fluoro-3-[2-[4-methoxy-4-[[(R)-phenylsulfinyl]methyl]piperidin-1-yl]ethyl]-1H-indole
Canonical SMILES
COC1(CCN(CC1)CCC2=CNC3=C2C=C(C=C3)F)C[S@@](=O)C4=CC=CC=C4
InChI
InChI=1S/C23H27FN2O2S/c1-28-23(17-29(27)20-5-3-2-4-6-20)10-13-26(14-11-23)12-9-18-16-25-22-8-7-19(24)15-21(18)22/h2-8,15-16,25H,9-14,17H2,1H3/t29-/m1/s1
InChIKey
BANYJBHWTOJQDU-GDLZYMKVSA-N
Cross-matching ID
PubChem CID
9953599
ChEBI ID
CHEBI:92912
CAS Number
158848-32-9
TTD ID
D02YWV
Combinatorial Drugs (CBD) Click to Jump to the Detailed CBD Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Substance-K receptor (TACR2) TTYO0A3 NK2R_HUMAN Modulator [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Anxiety disorder
ICD Disease Classification 6B00-6B0Z
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Substance-K receptor (TACR2) DTT TACR2 6.83E-01 -2.22E-03 -0.01
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

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: 2115).
2 GR159897, a potent non-peptide antagonist at tachykinin NK2 receptors. Eur J Pharmacol. 1995 Jan 16;272(2-3):241-8.