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(2-Amino-6-fluorobenzofuran-3-yl)(3,4,5-trimethoxyphenyl)methanone ID: ALA4776587
Chembl Id: CHEMBL4776587
PubChem CID: 162643743
Max Phase: Preclinical
Molecular Formula: C18H16FNO5
Molecular Weight: 345.33
Molecule Type: Unknown
Associated Items:
Names and Identifiers Canonical SMILES: COc1cc(C(=O)c2c(N)oc3cc(F)ccc23)cc(OC)c1OC
Standard InChI: InChI=1S/C18H16FNO5/c1-22-13-6-9(7-14(23-2)17(13)24-3)16(21)15-11-5-4-10(19)8-12(11)25-18(15)20/h4-8H,20H2,1-3H3
Standard InChI Key: RXMGGRBAGDCYEI-UHFFFAOYSA-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
Calculated Properties Molecular Weight: 345.33Molecular Weight (Monoisotopic): 345.1013AlogP: 3.41#Rotatable Bonds: 5Polar Surface Area: 83.92Molecular Species: NEUTRALHBA: 6HBD: 1#RO5 Violations: ┄HBA (Lipinski): 6HBD (Lipinski): 2#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: ┄CX LogP: 3.17CX LogD: 3.17Aromatic Rings: 3Heavy Atoms: 25QED Weighted: 0.71Np Likeness Score: -0.13
References 1. Oliva P,Romagnoli R,Manfredini S,Brancale A,Ferla S,Hamel E,Ronca R,Maccarinelli F,Giacomini A,Rruga F,Mariotto E,Viola G,Bortolozzi R. (2020) Design, synthesis, in vitro and in vivo biological evaluation of 2-amino-3-aroylbenzo[b]furan derivatives as highly potent tubulin polymerization inhibitors., 200 [PMID:32417696 ] [10.1016/j.ejmech.2020.112448 ]