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2-Amino-8-((2-oxopropyl)thio)-1,9-dihydro-6H-purin-6-one ID: ALA3359160
Chembl Id: CHEMBL3359160
PubChem CID: 136087012
Max Phase: Preclinical
Molecular Formula: C8H9N5O2S
Molecular Weight: 239.26
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: CC(=O)CSc1nc2c(=O)[nH]c(N)nc2[nH]1
Standard InChI: InChI=1S/C8H9N5O2S/c1-3(14)2-16-8-10-4-5(12-8)11-7(9)13-6(4)15/h2H2,1H3,(H4,9,10,11,12,13,15)
Standard InChI Key: CPDNFQMNPGNUMF-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: 239.26Molecular Weight (Monoisotopic): 239.0477AlogP: -0.09#Rotatable Bonds: 3Polar Surface Area: 117.52Molecular Species: NEUTRALHBA: 6HBD: 3#RO5 Violations: ┄HBA (Lipinski): 7HBD (Lipinski): 4#RO5 Violations (Lipinski): ┄CX Acidic pKa: 7.69CX Basic pKa: ┄CX LogP: -0.34CX LogD: -0.49Aromatic Rings: 2Heavy Atoms: 16QED Weighted: 0.64Np Likeness Score: -1.20
References 1. Dennis ML, Chhabra S, Wang ZC, Debono A, Dolezal O, Newman J, Pitcher NP, Rahmani R, Cleary B, Barlow N, Hattarki M, Graham B, Peat TS, Baell JB, Swarbrick JD.. (2014) Structure-based design and development of functionalized Mercaptoguanine derivatives as inhibitors of the folate biosynthesis pathway enzyme 6-hydroxymethyl-7,8-dihydropterin pyrophosphokinase from Staphylococcus aureus., 57 (22): [PMID:25357262 ] [10.1021/jm501417f ]