(1S,2R,5R)-5-(6-Amino-2-fluoro-purin-9-yl)-cyclopent-3-ene-1,2-diol

ID: ALA421655

Chembl Id: CHEMBL421655

PubChem CID: 512681

Max Phase: Preclinical

Molecular Formula: C10H10FN5O2

Molecular Weight: 251.22

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  Nc1nc(F)nc2c1ncn2[C@@H]1C=C[C@@H](O)[C@H]1O

Standard InChI:  InChI=1S/C10H10FN5O2/c11-10-14-8(12)6-9(15-10)16(3-13-6)4-1-2-5(17)7(4)18/h1-5,7,17-18H,(H2,12,14,15)/t4-,5-,7+/m1/s1

Standard InChI Key:  NZABZQYOXORUTJ-XAHCXIQSSA-N

Associated Targets(non-human)

Measles morbillivirus (693 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Mumps virus (19 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Vero (26788 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: 251.22Molecular Weight (Monoisotopic): 251.0819AlogP: -0.62#Rotatable Bonds: 1
Polar Surface Area: 110.08Molecular Species: NEUTRALHBA: 7HBD: 3
#RO5 Violations: HBA (Lipinski): 7HBD (Lipinski): 4#RO5 Violations (Lipinski):
CX Acidic pKa: 13.19CX Basic pKa: 0.97CX LogP: -0.53CX LogD: -0.53
Aromatic Rings: 2Heavy Atoms: 18QED Weighted: 0.46Np Likeness Score: 0.57

References

1. Obara T, Shuto S, Saito Y, Snoeck R, Andrei G, Balzarini J, De Clercq E, Matsuda A..  (1996)  New neplanocin analogues. 7. Synthesis and antiviral activity of 2-halo derivatives of neplanocin A.,  39  (19): [PMID:8809173] [10.1021/jm960145+]

Source