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(4-((4-amino-2-methylpyrimidin-5-yl)methyl)-3-methylthiophen-2-yl)methyl hydrogen diphosphate ID: ALA4285718
Chembl Id: CHEMBL4285718
PubChem CID: 145991753
Max Phase: Preclinical
Molecular Formula: C12H17N3O7P2S
Molecular Weight: 409.30
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: Cc1ncc(Cc2csc(COP(=O)(O)OP(=O)(O)O)c2C)c(N)n1
Standard InChI: InChI=1S/C12H17N3O7P2S/c1-7-10(3-9-4-14-8(2)15-12(9)13)6-25-11(7)5-21-24(19,20)22-23(16,17)18/h4,6H,3,5H2,1-2H3,(H,19,20)(H2,13,14,15)(H2,16,17,18)
Standard InChI Key: XSXUOZJGRGGCOC-UHFFFAOYSA-N
Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Calculated Properties Molecular Weight: 409.30Molecular Weight (Monoisotopic): 409.0262AlogP: 2.05#Rotatable Bonds: 7Polar Surface Area: 165.09Molecular Species: ACIDHBA: 8HBD: 4#RO5 Violations: ┄HBA (Lipinski): 10HBD (Lipinski): 5#RO5 Violations (Lipinski): ┄CX Acidic pKa: 1.77CX Basic pKa: 6.99CX LogP: -0.88CX LogD: -3.34Aromatic Rings: 2Heavy Atoms: 25QED Weighted: 0.50Np Likeness Score: 0.10
References 1. Swier LJYM, Monjas L, Reeßing F, Oudshoorn RC, Aisyah, Primke T, Bakker MM, van Olst E, Ritschel T, Faustino I, Marrink SJ, Hirsch AKH, Slotboom DJ.. (2017) Insight into the complete substrate-binding pocket of ThiT by chemical and genetic mutations., 8 (5): [PMID:30108823 ] [10.1039/C7MD00079K ]