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ID: ALA608305
Max Phase: Preclinical
Molecular Formula: C12H17N5O3S
Molecular Weight: 311.37
Molecule Type: Small molecule
Associated Items:
Representations Canonical SMILES: CCSC[C@H]1OC(n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
Standard InChI: InChI=1S/C12H17N5O3S/c1-2-21-3-6-8(18)9(19)12(20-6)17-5-16-7-10(13)14-4-15-11(7)17/h4-6,8-9,12,18-19H,2-3H2,1H3,(H2,13,14,15)/t6-,8-,9-,12?/m1/s1
Standard InChI Key: HMXHURAGFHWODC-PUXKXDTASA-N
Associated Targets(Human) Associated Targets(non-human) Molecule Features Natural Product: YesOral: 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
Properties Molecular Weight: 311.37Molecular Weight (Monoisotopic): 311.1052AlogP: -0.22#Rotatable Bonds: 4Polar Surface Area: 119.31Molecular Species: NEUTRALHBA: 9HBD: 3#RO5 Violations: 0HBA (Lipinski): 8HBD (Lipinski): 4#RO5 Violations (Lipinski): 0CX Acidic pKa: 12.47CX Basic pKa: 3.94CX LogP: -0.36CX LogD: -0.36Aromatic Rings: 2Heavy Atoms: 21QED Weighted: 0.71Np Likeness Score: 0.58
References 1. Sufrin JR, Spiess AJ, Kramer DL, Libby PR, Miller JT, Bernacki RJ, Lee YH, Borchardt RT, Porter CW.. (1991) Targeting 5'-deoxy-5'-(methylthio)adenosine phosphorylase by 5'-haloalkyl analogues of 5'-deoxy-5'-(methylthio)adenosine., 34 (8): [PMID:1908523 ] [10.1021/jm00112a039 ]
