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ID: ALA4847396
Max Phase: Preclinical
Molecular Formula: C16H10F2N4
Molecular Weight: 296.28
Molecule Type: Unknown
Associated Items:
Representations Canonical SMILES: Cc1ccc(/C=C(\C#N)n2nnc3cc(F)c(F)cc32)cc1
Standard InChI: InChI=1S/C16H10F2N4/c1-10-2-4-11(5-3-10)6-12(9-19)22-16-8-14(18)13(17)7-15(16)20-21-22/h2-8H,1H3/b12-6+
Standard InChI Key: FZAWNBOEFFZPNZ-WUXMJOGZSA-N
Associated Targets(Human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: UnknownTopical: 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: 296.28Molecular Weight (Monoisotopic): 296.0874AlogP: 3.54#Rotatable Bonds: 2Polar Surface Area: 54.50Molecular Species: NEUTRALHBA: 4HBD: 0#RO5 Violations: 0HBA (Lipinski): 4HBD (Lipinski): 0#RO5 Violations (Lipinski): 0CX Acidic pKa: CX Basic pKa: 0.37CX LogP: 4.05CX LogD: 4.05Aromatic Rings: 3Heavy Atoms: 22QED Weighted: 0.68Np Likeness Score: -1.60
References 1. Riu F, Sanna L, Ibba R, Piras S, Bordoni V, Scorciapino MA, Lai M, Sestito S, Bagella L, Carta A.. (2021) A comprehensive assessment of a new series of 5',6'-difluorobenzotriazole-acrylonitrile derivatives as microtubule targeting agents (MTAs)., 222 [PMID:34139625 ] [10.1016/j.ejmech.2021.113590 ]
