Details of the Drug

General Information of Drug (ID: DMGFTVI)

Drug Name

VU0090157

Synonyms

cyclopentyl 1,6-dimethyl-4-(6-nitrobenzo[d][1,3]-dioxol-5-yl)-2-oxo-1,2,3,4-tetrahydropyrimidine-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): 0

Molecular Weight (mw)

403.4

Logarithm of the Partition Coefficient (xlogp)

2.1

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

7

Chemical Identifiers

Formula: C19H21N3O7
IUPAC Name: cyclopentyl 3,4-dimethyl-6-(6-nitro-1,3-benzodioxol-5-yl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
Canonical SMILES: CC1=C(C(NC(=O)N1C)C2=CC3=C(C=C2[N+](=O)[O-])OCO3)C(=O)OC4CCCC4
InChI: InChI=1S/C19H21N3O7/c1-10-16(18(23)29-11-5-3-4-6-11)17(20-19(24)21(10)2)12-7-14-15(28-9-27-14)8-13(12)22(25)26/h7-8,11,17H,3-6,9H2,1-2H3,(H,20,24)
InChIKey: GUFKDOZSNUQIAS-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Muscarinic acetylcholine receptor (CHRM)	TTOXS3C	NOUNIPROTAC	Modulator (allosteric modulator)	[2]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction 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: 3259).
2	Discovery and characterization of novel allosteric potentiators of M1 muscarinic receptors reveals multiple modes of activity. Mol Pharmacol. 2009 Mar;75(3):577-88.