Details of the Drug

General Information of Drug (ID: DM9IZNP)

Drug Name
GSK-172981
Synonyms GSK-256471; SB-218795; SB-235375; SB-244487; SB-400238; SB-414240; SK-797230; NK-2 antagonists, GSK; NK-3 antagonists, GlaxoSmithKline; NK-3 antagonists, SB
Indication
Disease Entry ICD 11 Status REF
Asthma CA23 Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 411.5
Logarithm of the Partition Coefficient (xlogp) 5.4
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C26H22FN3O
IUPAC Name
3-amino-N-[(S)-cyclopropyl(phenyl)methyl]-2-(3-fluorophenyl)quinoline-4-carboxamide
Canonical SMILES
C1CC1[C@@H](C2=CC=CC=C2)NC(=O)C3=C(C(=NC4=CC=CC=C43)C5=CC(=CC=C5)F)N
InChI
InChI=1S/C26H22FN3O/c27-19-10-6-9-18(15-19)25-23(28)22(20-11-4-5-12-21(20)29-25)26(31)30-24(17-13-14-17)16-7-2-1-3-8-16/h1-12,15,17,24H,13-14,28H2,(H,30,31)/t24-/m1/s1
InChIKey
ZKGNLARKIMWKFE-XMMPIXPASA-N
Cross-matching ID
PubChem CID
25195091
ChEBI ID
CHEMBL480628
TTD ID
D02CCA
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Drug Pharmacogenomic Perturbation (DPP)NEW Click to Jump to the Detailed DPP Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Neuromedin-K receptor (TACR3) TTBPGLU NK3R_HUMAN Antagonist [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Asthma
ICD Disease Classification CA23
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Neuromedin-K receptor (TACR3) DTT TACR3 3.59E-01 0.04 0.12
Neuromedin-K receptor (TACR3) DTT TACR3 5.19E-01 -4.10E-03 -0.03
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: 5774).
2 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. (Target id: 362).