Details of the Drug

General Information of Drug (ID: DMRVXEQ)

Drug Name
L-741671
Indication
Disease Entry ICD 11 Status REF
Vomiting MD90 Terminated [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 500.4
Logarithm of the Partition Coefficient (xlogp) 4.5
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 10
Chemical Identifiers
Formula
C23H22F6N4O2
IUPAC Name
3-[[(2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one
Canonical SMILES
C1C[C@@H]([C@@H](N(C1)CC2=NNC(=O)N2)C3=CC=CC=C3)OCC4=CC(=CC(=C4)C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C23H22F6N4O2/c24-22(25,26)16-9-14(10-17(11-16)23(27,28)29)13-35-18-7-4-8-33(12-19-30-21(34)32-31-19)20(18)15-5-2-1-3-6-15/h1-3,5-6,9-11,18,20H,4,7-8,12-13H2,(H2,30,31,32,34)/t18-,20-/m0/s1
InChIKey
ZUWHBRRBKKTMQO-ICSRJNTNSA-N
Cross-matching ID
PubChem CID
135539114
CAS Number
187724-85-2
TTD ID
D04VDY

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 Inhibitor [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 Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800009849)
2 N-heteroaryl-2-phenyl-3-(benzyloxy)piperidines: a novel class of potent orally active human NK1 antagonists. J Med Chem. 1996 Jul 19;39(15):2907-14.