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ID: ALA4457694
Max Phase: Preclinical
Molecular Formula: C30H18ClF3N4O
Molecular Weight: 542.95
Molecule Type: Unknown
Associated Items:
Representations Canonical SMILES: O=C(c1ccc(Cl)cc1)n1c(-c2cn(-c3ccccc3)nc2-c2ccc(C(F)(F)F)cc2)nc2ccccc21
Standard InChI: InChI=1S/C30H18ClF3N4O/c31-22-16-12-20(13-17-22)29(39)38-26-9-5-4-8-25(26)35-28(38)24-18-37(23-6-2-1-3-7-23)36-27(24)19-10-14-21(15-11-19)30(32,33)34/h1-18H
Standard InChI Key: YDRZUHFLQMRNQW-UHFFFAOYSA-N
Associated Targets(Human) Associated Targets(non-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: 542.95Molecular Weight (Monoisotopic): 542.1121AlogP: 7.92#Rotatable Bonds: 4Polar Surface Area: 52.71Molecular Species: NEUTRALHBA: 5HBD: 0#RO5 Violations: 2HBA (Lipinski): 5HBD (Lipinski): 0#RO5 Violations (Lipinski): 2CX Acidic pKa: CX Basic pKa: 1.09CX LogP: 8.06CX LogD: 8.06Aromatic Rings: 6Heavy Atoms: 39QED Weighted: 0.23Np Likeness Score: -1.44
References 1. Wang YT, Shi TQ, Fu J, Zhu HL.. (2019) Discovery of novel bacterial FabH inhibitors (Pyrazol-Benzimidazole amide derivatives): Design, synthesis, bioassay, molecular docking and crystal structure determination., 171 [PMID:30925337 ] [10.1016/j.ejmech.2019.03.026 ]
