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ID: ALA4782290
Max Phase: Preclinical
Molecular Formula: C18H17BrN2O3
Molecular Weight: 389.25
Molecule Type: Unknown
Associated Items:
Representations Canonical SMILES: COc1cc(Nc2ccnc3cc(Br)ccc23)cc(OC)c1OC
Standard InChI: InChI=1S/C18H17BrN2O3/c1-22-16-9-12(10-17(23-2)18(16)24-3)21-14-6-7-20-15-8-11(19)4-5-13(14)15/h4-10H,1-3H3,(H,20,21)
Standard InChI Key: JVUVMZJTEXYQNS-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: 389.25Molecular Weight (Monoisotopic): 388.0423AlogP: 4.77#Rotatable Bonds: 5Polar Surface Area: 52.61Molecular Species: NEUTRALHBA: 5HBD: 1#RO5 Violations: 0HBA (Lipinski): 5HBD (Lipinski): 1#RO5 Violations (Lipinski): 0CX Acidic pKa: CX Basic pKa: 6.52CX LogP: 3.87CX LogD: 3.82Aromatic Rings: 3Heavy Atoms: 24QED Weighted: 0.68Np Likeness Score: -0.67
References 1. Asquith CRM,Treiber DK,Zuercher WJ. (2019) Utilizing comprehensive and mini-kinome panels to optimize the selectivity of quinoline inhibitors for cyclin G associated kinase (GAK)., 29 (14.0): [PMID:31129055 ] [10.1016/j.bmcl.2019.05.025 ] 2. Saul S,Pu SY,Zuercher WJ,Einav S,Asquith CRM. (2020) Potent antiviral activity of novel multi-substituted 4-anilinoquin(az)olines., 30 (16): [PMID:32631507 ] [10.1016/j.bmcl.2020.127284 ]
