Details of the Drug

General Information of Drug (ID: DMLH2Q6)

Drug Name
Figopitant
Synonyms BIIF-1149; BIIF-1149CL; NK1 antagonists, Boehringer Ingelheim
Indication
Disease Entry ICD 11 Status REF
Diabetic complication 5A2Y Phase 1 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 527.5
Logarithm of the Partition Coefficient (xlogp) 5.8
Rotatable Bond Count (rotbonds) 8
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 9
Chemical Identifiers
Formula
C27H31F6N3O
IUPAC Name
(2S)-N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-(cyclopropylmethyl)piperazin-1-yl]-N-methyl-2-phenylacetamide
Canonical SMILES
CN(CCC1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)C(=O)[C@H](C2=CC=CC=C2)N3CCN(CC3)CC4CC4
InChI
InChI=1S/C27H31F6N3O/c1-34(10-9-20-15-22(26(28,29)30)17-23(16-20)27(31,32)33)25(37)24(21-5-3-2-4-6-21)36-13-11-35(12-14-36)18-19-7-8-19/h2-6,15-17,19,24H,7-14,18H2,1H3/t24-/m0/s1
InChIKey
HUTHJVYJUPXHDF-DEOSSOPVSA-N
Cross-matching ID
PubChem CID
9914857
CAS Number
502422-74-4
DrugBank ID
DB12122
TTD ID
D07XDQ

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 Diabetic complication
ICD Disease Classification 5A2Y
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 ClinicalTrials.gov (NCT02199899) Safety, Tolerability and Pharmacodynamics of BIIF 1149 BS in Healthy Young Male Volunteers. U.S. National Institutes of Health.
2 Investigation of figopitant and its metabolites in rat tissue by combining whole-body autoradiography with liquid extraction surface analysis mass spectrometry. Drug Metab Dispos. 2012 Mar;40(3):419-25.