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ID: ALA5279821
Max Phase: Preclinical
Molecular Formula: C22H17F2N3O
Molecular Weight: 377.39
Associated Items:
Representations Canonical SMILES: Fc1ccc(Oc2ccc(CCNc3ncnc4ccc(F)cc34)cc2)cc1
Standard InChI: InChI=1S/C22H17F2N3O/c23-16-3-8-19(9-4-16)28-18-6-1-15(2-7-18)11-12-25-22-20-13-17(24)5-10-21(20)26-14-27-22/h1-10,13-14H,11-12H2,(H,25,26,27)
Standard InChI Key: MKMWPAFOYDFKKO-UHFFFAOYSA-N
Associated Targets(Human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Topical: 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: 377.39Molecular Weight (Monoisotopic): 377.1340AlogP: 5.35#Rotatable Bonds: 6Polar Surface Area: 47.04Molecular Species: NEUTRALHBA: 4HBD: 1#RO5 Violations: 1HBA (Lipinski): 4HBD (Lipinski): 1#RO5 Violations (Lipinski): 1CX Acidic pKa: CX Basic pKa: 3.99CX LogP: 5.29CX LogD: 5.29Aromatic Rings: 4Heavy Atoms: 28QED Weighted: 0.49Np Likeness Score: -1.11
References 1. Elsocht M, Giron P, De Grève J, Ballet S.. (2023) Second generation Spautin-1 analogues targeting EGFR-mutant non-small cell lung cancer cells., 79 [PMID:36410591 ] [10.1016/j.bmcl.2022.129066 ]
