5-(6-Amino-purin-9-yl)-pent-3-ene-1,2-diol

ID: ALA416457

Chembl Id: CHEMBL416457

PubChem CID: 14134396

Max Phase: Preclinical

Molecular Formula: C10H13N5O2

Molecular Weight: 235.25

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  Nc1ncnc2c1ncn2C/C=C\[C@@H](O)CO

Standard InChI:  InChI=1S/C10H13N5O2/c11-9-8-10(13-5-12-9)15(6-14-8)3-1-2-7(17)4-16/h1-2,5-7,16-17H,3-4H2,(H2,11,12,13)/b2-1-/t7-/m1/s1

Standard InChI Key:  SLKRDCRJTPFGNI-TWJVDONLSA-N

Alternative Forms

Associated Targets(Human)

AHCY Tchem Adenosylhomocysteinase (906 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Ahcy Adenosylhomocysteinase (45 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Vaccinia virus (4609 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: 235.25Molecular Weight (Monoisotopic): 235.1069AlogP: -0.68#Rotatable Bonds: 4
Polar Surface Area: 110.08Molecular Species: NEUTRALHBA: 7HBD: 3
#RO5 Violations: HBA (Lipinski): 7HBD (Lipinski): 4#RO5 Violations (Lipinski):
CX Acidic pKa: 14.00CX Basic pKa: 4.14CX LogP: -1.10CX LogD: -1.10
Aromatic Rings: 2Heavy Atoms: 17QED Weighted: 0.61Np Likeness Score: 0.54

References

1. Borcherding DR, Narayanan S, Hasobe M, McKee JG, Keller BT, Borchardt RT..  (1988)  Potential inhibitors of S-adenosylmethionine-dependent methyltransferases. 11. Molecular dissections of neplanocin A as potential inhibitors of S-adenosylhomocysteine hydrolase.,  31  (9): [PMID:3411600] [10.1021/jm00117a011]

Source