Details of the Drug

General Information of Drug (ID: DMVT865)

Drug Name

MRS1042

Synonyms

MRS-1042

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): 1

Molecular Weight (mw)

396.5

Logarithm of the Partition Coefficient (xlogp)

6

Rotatable Bond Count (rotbonds)

10

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C24H28O5
IUPAC Name: 2-phenyl-3,5,7-tripropoxychromen-4-one
Canonical SMILES: CCCOC1=CC2=C(C(=C1)OCCC)C(=O)C(=C(O2)C3=CC=CC=C3)OCCC
InChI: InChI=1S/C24H28O5/c1-4-12-26-18-15-19(27-13-5-2)21-20(16-18)29-23(17-10-8-7-9-11-17)24(22(21)25)28-14-6-3/h7-11,15-16H,4-6,12-14H2,1-3H3
InChIKey: ABZJCSJCNNCZRY-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Adenosine A1 receptor (ADORA1)	TTK25J1	AA1R_HUMAN	Antagonist	[2]
Adenosine A2b receptor (ADORA2B)	TTNE7KG	AA2BR_HUMAN	Antagonist	[2]
Adenosine A3 receptor (ADORA3)	TTJFY5U	AA3R_HUMAN	Antagonist	[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: 393).
2	Synthesis and biological activities of flavonoid derivatives as A3 adenosine receptor antagonists. J Med Chem. 1996 Jun 7;39(12):2293-301.