9-[cis-(1R,3S)-1-hydroxymethyl-cyclopentan-3-yl]-9-H-2-fluoroadenine

ID: ALA407394

Chembl Id: CHEMBL407394

PubChem CID: 44451917

Max Phase: Preclinical

Molecular Formula: C11H14FN5O

Molecular Weight: 251.26

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  Nc1nc(F)nc2c1ncn2[C@H]1CC[C@@H](CO)C1

Standard InChI:  InChI=1S/C11H14FN5O/c12-11-15-9(13)8-10(16-11)17(5-14-8)7-2-1-6(3-7)4-18/h5-7,18H,1-4H2,(H2,13,15,16)/t6-,7+/m1/s1

Standard InChI Key:  JAIJGCVMNDLVOK-RQJHMYQMSA-N

Associated Targets(Human)

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

Associated Targets(non-human)

Adenosylhomocysteinase (17 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: 251.26Molecular Weight (Monoisotopic): 251.1182AlogP: 0.88#Rotatable Bonds: 2
Polar Surface Area: 89.85Molecular Species: NEUTRALHBA: 6HBD: 2
#RO5 Violations: HBA (Lipinski): 6HBD (Lipinski): 3#RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 0.70CX LogP: 0.60CX LogD: 0.60
Aromatic Rings: 2Heavy Atoms: 18QED Weighted: 0.77Np Likeness Score: 0.21

References

1. Ando T, Iwata M, Zulfiqar F, Miyamoto T, Nakanishi M, Kitade Y..  (2008)  Synthesis of 2-modified aristeromycins and their analogs as potent inhibitors against Plasmodium falciparum S-adenosyl-L-homocysteine hydrolase.,  16  (7): [PMID:18295495] [10.1016/j.bmc.2008.01.046]

Source