Details of the Drug

General Information of Drug (ID: DMMWHAV)

Drug Name

UDP-beta-S

Synonyms

UDP-beta-S; CHEMBL2086770; SCHEMBL2705698; GTPL1750; BDBM50421169; dihydroxyphosphinothioyl [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

Drug Type

Small molecular drug

Structure

3D MOL is unavailable

2D MOL

#Ro5 Violations (Lipinski): 3

Molecular Weight (mw)

420.23

Topological Polar Surface Area (xlogp)

-3

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

6

Hydrogen Bond Acceptor Count (hbondacc)

12

Chemical Identifiers

Formula: C9H14N2O11P2S
IUPAC Name: dihydroxyphosphinothioyl [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
Canonical SMILES: C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=S)(O)O)O)O
InChI: InChI=1S/C9H14N2O11P2S/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(21-8)3-20-23(16,17)22-24(18,19)25/h1-2,4,6-8,13-14H,3H2,(H,16,17)(H,10,12,15)(H2,18,19,25)/t4-,6-,7-,8-/m1/s1
InChIKey: HFPQTPQWHHTLHT-XVFCMESISA-N

Cross-matching ID

PubChem CID: 22960366
TTD ID: D08VPN

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
P2Y purinoceptor 6 (P2RY6)	TTNVSKA	P2RY6_HUMAN	Agonist	[2]

------------------------------------------------------------------------------------

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: 1750).
2	P2 receptors activated by uracil nucleotides--an update. Curr Med Chem. 2006;13(3):289-312.
3	Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
4	Cloning, functional expression and tissue distribution of the human P2Y6 receptor. Biochem Biophys Res Commun. 1996 May 15;222(2):303-8.
5	Development of potent and selective inhibitors of ecto-5'-nucleotidase based on an anthraquinone scaffold. J Med Chem. 2010 Mar 11;53(5):2076-86.
6	Synthesis and potency of novel uracil nucleotides and derivatives as P2Y2 and P2Y6 receptor agonists. Bioorg Med Chem. 2008 Jun 15;16(12):6319-32.
7	Diisothiocyanate derivatives as potent, insurmountable antagonists of P2Y6 nucleotide receptors. Biochem Pharmacol. 2004 May 1;67(9):1763-70.