5-(2-Amino-6-oxo-1,6-dihydro-purin-9-yl)-3,3-dimethyl-pentane-1-sulfonic acid

ID: ALA13415

Chembl Id: CHEMBL13415

PubChem CID: 135474361

Max Phase: Preclinical

Molecular Formula: C12H19N5O4S

Molecular Weight: 329.38

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CC(C)(CCn1cnc2c(O)nc(N)nc21)CCS(=O)(=O)O

Standard InChI:  InChI=1S/C12H19N5O4S/c1-12(2,4-6-22(19,20)21)3-5-17-7-14-8-9(17)15-11(13)16-10(8)18/h7H,3-6H2,1-2H3,(H,19,20,21)(H3,13,15,16,18)

Standard InChI Key:  FHNIPDPZHMAHGR-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA13415

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Associated Targets(non-human)

Pnp Purine-nucleoside phosphorylase (70 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: 329.38Molecular Weight (Monoisotopic): 329.1158AlogP: 0.81#Rotatable Bonds: 6
Polar Surface Area: 144.22Molecular Species: ACIDHBA: 8HBD: 3
#RO5 Violations: HBA (Lipinski): 9HBD (Lipinski): 4#RO5 Violations (Lipinski):
CX Acidic pKa: -0.92CX Basic pKa: 0.95CX LogP: -0.96CX LogD: -1.68
Aromatic Rings: 2Heavy Atoms: 22QED Weighted: 0.66Np Likeness Score: -0.45

References

1. Guida WC, Elliott RD, Thomas HJ, Secrist JA, Babu YS, Bugg CE, Erion MD, Ealick SE, Montgomery JA..  (1994)  Structure-based design of inhibitors of purine nucleoside phosphorylase. 4. A study of phosphate mimics.,  37  (8): [PMID:8164252] [10.1021/jm00034a008]

Source