2-Amino-8-((2-oxo-2-(o-tolyl)ethyl)thio)-1H-purin-6(7H)-one

ID: ALA3233209

Chembl Id: CHEMBL3233209

PubChem CID: 135566868

Max Phase: Preclinical

Molecular Formula: C14H13N5O2S

Molecular Weight: 315.36

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  Cc1ccccc1C(=O)CSc1nc2nc(N)[nH]c(=O)c2[nH]1

Standard InChI:  InChI=1S/C14H13N5O2S/c1-7-4-2-3-5-8(7)9(20)6-22-14-16-10-11(18-14)17-13(15)19-12(10)21/h2-5H,6H2,1H3,(H4,15,16,17,18,19,21)

Standard InChI Key:  YXZULINHSYINAQ-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA3233209

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Associated Targets(non-human)

folK 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase (110 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 315.36Molecular Weight (Monoisotopic): 315.0790AlogP: 1.51#Rotatable Bonds: 4
Polar Surface Area: 117.52Molecular Species: NEUTRALHBA: 6HBD: 3
#RO5 Violations: HBA (Lipinski): 7HBD (Lipinski): 4#RO5 Violations (Lipinski):
CX Acidic pKa: 6.61CX Basic pKa: 0.55CX LogP: 1.64CX LogD: 1.03
Aromatic Rings: 3Heavy Atoms: 22QED Weighted: 0.50Np Likeness Score: -1.33

References

1. Yun MK, Hoagland D, Kumar G, Waddell MB, Rock CO, Lee RE, White SW..  (2014)  The identification, analysis and structure-based development of novel inhibitors of 6-hydroxymethyl-7,8-dihydropterin pyrophosphokinase.,  22  (7): [PMID:24613625] [10.1016/j.bmc.2014.02.022]

Source