9-(2,5-Dihydro-furan-2-yl)-9H-purin-6-ylamine

ID: ALA135632

Chembl Id: CHEMBL135632

PubChem CID: 13870936

Max Phase: Preclinical

Molecular Formula: C9H9N5O

Molecular Weight: 203.21

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  Nc1ncnc2c1ncn2C1C=CCO1

Standard InChI:  InChI=1S/C9H9N5O/c10-8-7-9(12-4-11-8)14(5-13-7)6-2-1-3-15-6/h1-2,4-6H,3H2,(H2,10,11,12)

Standard InChI Key:  ZMTWIKQYFYLTPE-UHFFFAOYSA-N

Alternative Forms

Associated Targets(Human)

PO3 (17 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Homo sapiens (32628 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

L1210 (27553 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
MC-38 (857 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: 203.21Molecular Weight (Monoisotopic): 203.0807AlogP: 0.49#Rotatable Bonds: 1
Polar Surface Area: 78.85Molecular Species: NEUTRALHBA: 6HBD: 1
#RO5 Violations: HBA (Lipinski): 6HBD (Lipinski): 2#RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 3.93CX LogP: 0.33CX LogD: 0.33
Aromatic Rings: 2Heavy Atoms: 15QED Weighted: 0.68Np Likeness Score: 0.40

References

1. Phadtare S, Kessel D, Corbett TH, Renis HE, Court BA, Zimlicka J..  (1991)  Unsaturated and carbocyclic nucleoside analogues: synthesis, antitumor, and antiviral activity.,  34  (1): [PMID:1992143] [10.1021/jm00105a064]

Source