2-Amino-9-(5-mercapto-3,3-dimethyl-pentyl)-1,9-dihydro-purine-6-thione

ID: ALA268288

Chembl Id: CHEMBL268288

PubChem CID: 10424727

Max Phase: Preclinical

Molecular Formula: C12H19N5S2

Molecular Weight: 297.45

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

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

Standard InChI:  InChI=1S/C12H19N5S2/c1-12(2,4-6-18)3-5-17-7-14-8-9(17)15-11(13)16-10(8)19/h7,18H,3-6H2,1-2H3,(H3,13,15,16,19)

Standard InChI Key:  JNBAIHIYEHDFMN-UHFFFAOYSA-N

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: 297.45Molecular Weight (Monoisotopic): 297.1082AlogP: 2.43#Rotatable Bonds: 5
Polar Surface Area: 69.62Molecular Species: NEUTRALHBA: 7HBD: 3
#RO5 Violations: HBA (Lipinski): 5HBD (Lipinski): 2#RO5 Violations (Lipinski):
CX Acidic pKa: 7.87CX Basic pKa: 1.09CX LogP: 2.63CX LogD: 2.51
Aromatic Rings: 2Heavy Atoms: 19QED Weighted: 0.59Np Likeness Score: -0.60

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