Details of the Drug

General Information of Drug (ID: DMKLB4O)

Drug Name

UTPgammaS

Synonyms

UTP-Gamma-S; CHEMBL220200; UTPgammaS; UTP..gamma..S; AC1NSKQ9; SCHEMBL338166; GTPL1735; BDBM50205417; (dihydroxyphosphinothioyloxy-hydroxyphosphoryl) [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate; dihydroxyphosphinothioyl [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate

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): 4

Molecular Weight (mw)

500.21

Logarithm of the Partition Coefficient (xlogp)

-4.1

Rotatable Bond Count (rotbonds)

8

Hydrogen Bond Donor Count (hbonddonor)

7

Hydrogen Bond Acceptor Count (hbondacc)

15

Chemical Identifiers

Formula: C9H15N2O14P3S
IUPAC Name: dihydroxyphosphinothioyl [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
Canonical SMILES: C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OP(=S)(O)O)O)O
InChI: InChI=1S/C9H15N2O14P3S/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(23-8)3-22-26(16,17)24-27(18,19)25-28(20,21)29/h1-2,4,6-8,13-14H,3H2,(H,16,17)(H,18,19)(H,10,12,15)(H2,20,21,29)/t4-,6-,7-,8-/m1/s1
InChIKey: DUDALCZPYHIGIR-XVFCMESISA-N

Cross-matching ID

PubChem CID: 5311494
TTD ID: D02OAJ

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
P2Y purinoceptor 2 (P2RY2)	TTOZHQC	P2RY2_HUMAN	Agonist	[2]
P2Y purinoceptor 4 (P2RY4)	TT24DGP	P2RY4_HUMAN	Agonist	[3]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease

Discovery agent

ICD Disease Classification

N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
P2Y purinoceptor 2 (P2RY2)	DTT	P2RY2	7.03E-10	0.14	0.52

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression 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: 1735).
2	Pharmacological selectivity of the cloned human P2U-purinoceptor: potent activation by diadenosine tetraphosphate. Br J Pharmacol. 1995 Sep;116(1):1619-27.
3	Enzymatic synthesis of UTP gamma S, a potent hydrolysis resistant agonist of P2U-purinoceptors. Br J Pharmacol. 1996 Jan;117(1):203-9.