Details of the Drug

General Information of Drug (ID: DM84R6C)

Drug Name

2-thio-UDP

Synonyms

CHEMBL216011; 2-thio-UDP; thiouridine 5'-diphosphate; GTPL6202; SCHEMBL9397187; BDBM50194160; [(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl phosphono hydrogen phosphate; (2R,3R,4S,5R)-1-(3,4-dihydroxy-5-(diphosphoryloxymethyl)-tetrahydrofuran-2-yl)-2-thioxo-2,3-dihydropyrimidin-4(1H)-one ammonium salt

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): 3

Molecular Weight (mw)

420.23

Logarithm of the Partition Coefficient (xlogp)

-4.1

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

6

Hydrogen Bond Acceptor Count (hbondacc)

12

Chemical Identifiers

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

Cross-matching ID

PubChem CID: 16082712
TTD ID: D07TSE

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
P2Y purinoceptor 14 (P2RY14)	TT72OKI	P2Y14_HUMAN	Agonist	[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: 6202).
2	Human P2Y(14) receptor agonists: truncation of the hexose moiety of uridine-5'-diphosphoglucose and its replacement with alkyl and aryl groups. J Med Chem. 2010 Jan 14;53(1):471-80.