Details of the Drug

General Information of Drug (ID: DMK5WLZ)

Drug Name
Nolpitantium besilate
Synonyms SR-140333; SR-140333B
Indication
Disease Entry ICD 11 Status REF
Asthma CA23 Discontinued in Phase 2 [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski):
1		 Molecular Weight 777.8
Logarithm of the Partition Coefficient Not Available
Rotatable Bond Count 9
Hydrogen Bond Donor Count 0
Hydrogen Bond Acceptor Count 5
Chemical Identifiers
Formula
C43H50Cl2N2O5S
IUPAC Name
benzenesulfonate;1-[(3S)-3-(3,4-dichlorophenyl)-3-[2-(4-phenyl-1-azoniabicyclo[2.2.2]octan-1-yl)ethyl]piperidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone
Canonical SMILES
CC(C)OC1=CC=CC(=C1)CC(=O)N2CCC[C@](C2)(CC[N+]34CCC(CC3)(CC4)C5=CC=CC=C5)C6=CC(=C(C=C6)Cl)Cl.C1=CC=C(C=C1)S(=O)(=O)[O-]
InChI
InChI=1S/C37H45Cl2N2O2.C6H6O3S/c1-28(2)43-32-11-6-8-29(24-32)25-35(42)40-19-7-14-37(27-40,31-12-13-33(38)34(39)26-31)18-23-41-20-15-36(16-21-41,17-22-41)30-9-4-3-5-10-30;7-10(8,9)6-4-2-1-3-5-6/h3-6,8-13,24,26,28H,7,14-23,25,27H2,1-2H3;1-5H,(H,7,8,9)/q+1;/p-1/t36?,37-,41?;/m1./s1
InChIKey
PQRLQZNKDQQMBC-LSYPWIJNSA-M
Cross-matching ID
PubChem CID
3047794
CAS Number
155418-06-7
DrugBank ID
DB05790
TTD ID
D0UT3F

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 Asthma
ICD Disease Classification CA23
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: 2107).
2 SR 140333, a novel, selective, and potent nonpeptide antagonist of the NK1 tachykinin receptor: characterization on the U373MG cell line. J Neurochem. 1994 Apr;62(4):1399-407.