Details of the Drug

General Information of Drug (ID: DM0QGF3)

Drug Name

MRS2279

Synonyms

LPZJKPSGEADHTQ-HLTSFMKQSA-N; [(1S,2R,4R)-4-[(2-chloro-6-methylaminopurin-9-yl)methyl]-2-(phosphonooxymethyl)cyclopentyl] dihydrogen phosphate; [3H]MRS2279; [3H]-MRS2279; AC1NSKE5; GTPL1727; GTPL1721; [(1R,2S,4R)-4-[[2-chloro-6-(methylamino)purin-9-yl]methyl]-2-phosphonooxycyclopentyl]methyl dihydrogen; MRS-2279

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)

471.73

Logarithm of the Partition Coefficient (xlogp)

-1.2

Rotatable Bond Count (rotbonds)

8

Hydrogen Bond Donor Count (hbonddonor)

5

Hydrogen Bond Acceptor Count (hbondacc)

12

Chemical Identifiers

Formula: C13H20ClN5O8P2
IUPAC Name: [(1R,2S,4R)-4-[[2-chloro-6-(methylamino)purin-9-yl]methyl]-2-phosphonooxycyclopentyl]methyl dihydrogen phosphate
Canonical SMILES: CNC1=C2C(=NC(=N1)Cl)N(C=N2)C[C@@H]3C[C@@H]([C@H](C3)OP(=O)(O)O)COP(=O)(O)O
InChI: InChI=1S/C13H20ClN5O8P2/c1-15-11-10-12(18-13(14)17-11)19(6-16-10)4-7-2-8(5-26-28(20,21)22)9(3-7)27-29(23,24)25/h6-9H,2-5H2,1H3,(H,15,17,18)(H2,20,21,22)(H2,23,24,25)/t7-,8-,9+/m1/s1
InChIKey: LPZJKPSGEADHTQ-HLTSFMKQSA-N

Cross-matching ID

PubChem CID: 5311301
TTD ID: D08FOV

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
P2Y purinoceptor 1 (P2RY1)	TTA93TL	P2RY1_HUMAN	Antagonist	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

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: 1727).
2	Quantitation of the P2Y(1) receptor with a high affinity radiolabeled antagonist. Mol Pharmacol. 2002 Nov;62(5):1249-57.