Details of the Drug

General Information of Drug (ID: DMQMYP5)

Drug Name
VOFOPITANT HYDROCHLORIDE
Synonyms GR-205171A; Vofopitant hydrochloride < Prop INNM; GR-205171 (free base); (2S,3S)-N-[2-Methoxy-5-[5-(trifluoromethyl)-1-tetrazolyl]benzyl]-N-(2-phenylpiperidin-3-yl)amine dihydrochloride
Indication
Disease Entry ICD 11 Status REF
Vomiting MD90 Phase 2 [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski):
1		 Molecular Weight 505.4
Logarithm of the Partition Coefficient Not Available
Rotatable Bond Count 6
Hydrogen Bond Donor Count 4
Hydrogen Bond Acceptor Count 9
Chemical Identifiers
Formula
C21H25Cl2F3N6O
IUPAC Name
(2S,3S)-N-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-2-phenylpiperidin-3-amine;dihydrochloride
Canonical SMILES
COC1=C(C=C(C=C1)N2C(=NN=N2)C(F)(F)F)CN[C@H]3CCCN[C@H]3C4=CC=CC=C4.Cl.Cl
InChI
InChI=1S/C21H23F3N6O.2ClH/c1-31-18-10-9-16(30-20(21(22,23)24)27-28-29-30)12-15(18)13-26-17-8-5-11-25-19(17)14-6-3-2-4-7-14;;/h2-4,6-7,9-10,12,17,19,25-26H,5,8,11,13H2,1H3;2*1H/t17-,19-;;/m0../s1
InChIKey
YVNRXILPJNISEM-FFUVTKDNSA-N
Cross-matching ID
PubChem CID
6918330
ChEBI ID
CHEMBL557983
CAS Number
168266-51-1
TTD ID
D02DLP

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Substance-P receptor (TACR1) TTZPO1L NK1R_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 Vomiting
ICD Disease Classification MD90
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Substance-P receptor (TACR1) DTT TACR1 7.40E-01 0.02 0.07
Substance-P receptor (TACR1) DTT TACR1 8.57E-01 -0.02 -0.18
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: 5752).
2 Efficacy and safety of casopitant mesylate, a neurokinin 1 (NK1)-receptor antagonist, in prevention of chemotherapy-induced nausea and vomiting in patients receiving cisplatin-based highly emetogenicchemotherapy: a randomised, double-blind, placebo-controlled trial. Lancet Oncol. 2009 Jun;10(6):549-58.