General Information of Drug (ID: DM0MLU9)

Drug Name
[3H]SNAP-7941
Synonyms
387825-78-7; [3H]SNAP-7941; GTPL1318; ZINC65731246; KB-80596; methyl (6S)-6-(3,4-difluorophenyl)-4-(methoxymethyl)-2-oxo-1-[3-[4-[3-(propanoylamino)phenyl]piperidin-1-yl]propylcarbamoyl]-3,6-dihydropyrimidine-5-carboxylate
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 627.7
Logarithm of the Partition Coefficient (xlogp) 3.1
Rotatable Bond Count (rotbonds) 12
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 9
Chemical Identifiers
Formula
C32H39F2N5O6
IUPAC Name
methyl (4S)-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-3-[3-[4-[3-(propanoylamino)phenyl]piperidin-1-yl]propylcarbamoyl]-1,4-dihydropyrimidine-5-carboxylate
Canonical SMILES
CCC(=O)NC1=CC=CC(=C1)C2CCN(CC2)CCCNC(=O)N3[C@H](C(=C(NC3=O)COC)C(=O)OC)C4=CC(=C(C=C4)F)F
InChI
InChI=1S/C32H39F2N5O6/c1-4-27(40)36-23-8-5-7-21(17-23)20-11-15-38(16-12-20)14-6-13-35-31(42)39-29(22-9-10-24(33)25(34)18-22)28(30(41)45-3)26(19-44-2)37-32(39)43/h5,7-10,17-18,20,29H,4,6,11-16,19H2,1-3H3,(H,35,42)(H,36,40)(H,37,43)/t29-/m0/s1
InChIKey
PTSDBXLVMLZQHY-LJAQVGFWSA-N
Cross-matching ID
PubChem CID
10121975
TTD ID
D0PX3G

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Melanin-concentrating hormone receptor 1 (MCHR1) TTX4RTB MCHR1_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 Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Melanin-concentrating hormone receptor 1 (MCHR1) DTT MCHR1 6.98E-01 -0.01 -0.04
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: 1318).
2 Antidepressant, anxiolytic and anorectic effects of a melanin-concentrating hormone-1 receptor antagonist. Nat Med. 2002 Aug;8(8):825-30.