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ID: ALA68200
Max Phase: Preclinical
Molecular Formula: C6H5BrN2O2
Molecular Weight: 217.02
Molecule Type: Small molecule
Associated Items:
Representations Canonical SMILES: Oc1ncc(/C=C/Br)c(O)n1
Standard InChI: InChI=1S/C6H5BrN2O2/c7-2-1-4-3-8-6(11)9-5(4)10/h1-3H,(H2,8,9,10,11)/b2-1+
Standard InChI Key: BLXGZIDBSXVMLU-OWOJBTEDSA-N
Associated Targets(Human) Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Properties Molecular Weight: 217.02Molecular Weight (Monoisotopic): 215.9534AlogP: 1.25#Rotatable Bonds: 1Polar Surface Area: 66.24Molecular Species: NEUTRALHBA: 4HBD: 2#RO5 Violations: 0HBA (Lipinski): 4HBD (Lipinski): 2#RO5 Violations (Lipinski): 0CX Acidic pKa: 11.94CX Basic pKa: CX LogP: 1.93CX LogD: 1.93Aromatic Rings: 1Heavy Atoms: 11QED Weighted: 0.74Np Likeness Score: 0.28
References 1. De Clercq E, Desgranges C, Herdewijn P, Sim IS, Jones AS, McLean MJ, Walker RT.. (1986) Synthesis and antiviral activity of (E)-5-(2-bromovinyl)uracil and (E)-5-(2-bromovinyl)uridine., 29 (2): [PMID:3005566 ] [10.1021/jm00152a008 ] 2. Talele TT.. (2020) Acetylene Group, Friend or Foe in Medicinal Chemistry., 63 (11): [PMID:32031378 ] [10.1021/acs.jmedchem.9b01617 ]
