Details of the Drug

General Information of Drug (ID: DMDLW64)

Drug Name
RP-67580
Synonyms RP-68651
Indication
Disease Entry ICD 11 Status REF
Pain MG30-MG3Z Terminated [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 438.6
Logarithm of the Partition Coefficient (xlogp) 4.7
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C29H30N2O2
IUPAC Name
(3aR,7aR)-2-[2-(2-methoxyphenyl)ethanimidoyl]-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-4-one
Canonical SMILES
COC1=CC=CC=C1CC(=N)N2C[C@H]3[C@@H](C2)C(CCC3=O)(C4=CC=CC=C4)C5=CC=CC=C5
InChI
InChI=1S/C29H30N2O2/c1-33-27-15-9-8-10-21(27)18-28(30)31-19-24-25(20-31)29(17-16-26(24)32,22-11-4-2-5-12-22)23-13-6-3-7-14-23/h2-15,24-25,30H,16-20H2,1H3/t24-,25+/m0/s1
InChIKey
VWBOQFANCXZMAU-LOSJGSFVSA-N
Cross-matching ID
PubChem CID
107686
ChEBI ID
CHEMBL131171
CAS Number
135911-02-3
UNII
49U9M41BGY
DrugBank ID
DB16742
TTD ID
D08KXE
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Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

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 Pain
ICD Disease Classification MG30-MG3Z
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: 3522).
2 Effects of RP 67580, a tachykinin NK1 receptor antagonist, on a primary afferent-evoked response of ventral roots in the neonatal rat spinal cord. Br J Pharmacol. 1994 Dec;113(4):1141-6.