Details of the Drug

General Information of Drug (ID: DM1VK96)

Drug Name
LANEPITANT
Synonyms LY-303870; LY-302654 (racemate); Lanepitant; N-[1(R)-(1H-Indol-3-ylmethyl)-2-[N-(2-methoxybenzyl)acetamido]ethyl]-2-[4-(1-piperidinyl)piperidin-1-yl]acetamide
Indication
Disease Entry ICD 11 Status REF
Pain MG30-MG3Z Phase 2 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 559.7
Logarithm of the Partition Coefficient (xlogp) 4.2
Rotatable Bond Count (rotbonds) 11
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C33H45N5O3
IUPAC Name
N-[(2R)-1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-(4-piperidin-1-ylpiperidin-1-yl)acetamide
Canonical SMILES
CC(=O)N(CC1=CC=CC=C1OC)C[C@@H](CC2=CNC3=CC=CC=C32)NC(=O)CN4CCC(CC4)N5CCCCC5
InChI
InChI=1S/C33H45N5O3/c1-25(39)38(22-26-10-4-7-13-32(26)41-2)23-28(20-27-21-34-31-12-6-5-11-30(27)31)35-33(40)24-36-18-14-29(15-19-36)37-16-8-3-9-17-37/h4-7,10-13,21,28-29,34H,3,8-9,14-20,22-24H2,1-2H3,(H,35,40)/t28-/m1/s1
InChIKey
CVXJAPZTZWLRBP-MUUNZHRXSA-N
Cross-matching ID
PubChem CID
3086681
ChEBI ID
CHEMBL42407
CAS Number
170566-84-4
TTD ID
D06HCC
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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: 3510).
2 NK1 receptor antagonists as a new treatment for corneal neovascularization. Invest Ophthalmol Vis Sci. 2014 Sep 16;55(10):6783-94.