ID: ALA3250414

Max Phase: Preclinical

Molecular Formula: C9H12ClFN4O3

Molecular Weight: 243.22

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  Nc1nc2[n+](cc1F)[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1N2.[Cl-]

Standard InChI:  InChI=1S/C9H11FN4O3.ClH/c10-3-1-14-8-5(6(16)4(2-15)17-8)12-9(14)13-7(3)11;/h1,4-6,8,15-16H,2H2,(H2,11,12,13);1H/t4-,5+,6-,8-;/m1./s1

Standard InChI Key:  SKBMIIMEKZIEGQ-MFHVBSIWSA-N

Associated Targets(non-human)

CCRF S-180 1031 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

Properties

Molecular Weight: 243.22Molecular Weight (Monoisotopic): 243.0888AlogP: -1.86#Rotatable Bonds: 1
Polar Surface Area: 104.51Molecular Species: NEUTRALHBA: 6HBD: 4
#RO5 Violations: 0HBA (Lipinski): 7HBD (Lipinski): 5#RO5 Violations (Lipinski): 0
CX Acidic pKa: 7.84CX Basic pKa: CX LogP: -5.59CX LogD: -5.71
Aromatic Rings: 1Heavy Atoms: 17QED Weighted: 0.43Np Likeness Score: 0.91

References

1. Cook AF..  (1977)  Fluorinated Pyrimidine nucleosides. 1. Synthesis of a nitrogen analogue of the antitumor agent 2,2'-anhydro-1-beta-D-arabinofuranosyl-5-fluorocytosine hydrochloride.,  20  (3): [PMID:66315] [10.1021/jm00213a006]

Source