Details of the Drug

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]
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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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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)

MEA Detail

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.