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3-(6-Amino-purin-9-yl)-5-[1-fluoro-meth-(Z)-ylidene]-cyclopentane-1,2-diol

ID: ALA296040

Chembl Id: CHEMBL296040

PubChem CID: 21733731

Max Phase: Preclinical

Molecular Formula: C11H12FN5O2

Molecular Weight: 265.25

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  Nc1ncnc2c1ncn2C1C/C(=C/F)C(O)C1O

Standard InChI:  InChI=1S/C11H12FN5O2/c12-2-5-1-6(9(19)8(5)18)17-4-16-7-10(13)14-3-15-11(7)17/h2-4,6,8-9,18-19H,1H2,(H2,13,14,15)/b5-2-

Standard InChI Key:  KOUXHHRRBXETSM-DJWKRKHSSA-N

Associated Targets(non-human)

Ahcy Adenosylhomocysteinase (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

Calculated Properties

Molecular Weight: 265.25Molecular Weight (Monoisotopic): 265.0975AlogP: -0.07#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: 13.13CX Basic pKa: 3.68CX LogP: -1.15CX LogD: -1.15
Aromatic Rings: 2Heavy Atoms: 19QED Weighted: 0.67Np Likeness Score: 0.51

References

1. Matthews DP, Edwards ML, Mehdi S, Koehl JR, Wolos JA, McCarthy JR.  (1993)  (E) and (Z)5-fluoro olefin carbocyclic nucleosides: effect of olefin geometry on inhibition of s-adenosyl-l-homocysteine hydrolase,  (2): [10.1016/S0960-894X(01)80869-6]

Source