Details of the Drug

General Information of Drug (ID: DMEGZY7)

Drug Name

CID1792197

Synonyms

CID 1792197

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)

481.6

Logarithm of the Partition Coefficient (xlogp)

4.6

Rotatable Bond Count (rotbonds)

7

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C24H23N3O4S2
IUPAC Name: (E)-3-(2-methoxyphenyl)-N-[[4-[methyl(phenyl)sulfamoyl]phenyl]carbamothioyl]prop-2-enamide
Canonical SMILES: CN(C1=CC=CC=C1)S(=O)(=O)C2=CC=C(C=C2)NC(=S)NC(=O)/C=C/C3=CC=CC=C3OC
InChI: InChI=1S/C24H23N3O4S2/c1-27(20-9-4-3-5-10-20)33(29,30)21-15-13-19(14-16-21)25-24(32)26-23(28)17-12-18-8-6-7-11-22(18)31-2/h3-17H,1-2H3,(H2,25,26,28,32)/b17-12+
InChIKey: XOMQERYBMDFBAG-SFQUDFHCSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
G-protein coupled receptor 55 (GPR55)	TTNET8J	GPR55_HUMAN	Agonist	[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: 5563).
2	Identification of the GPR55 agonist binding site using a novel set of high-potency GPR55 selective ligands. Biochemistry. 2011 Jun 28;50(25):5633-47.