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ID: ALA1302611
Max Phase: Preclinical
Molecular Formula: C21H22BrN3O5
Molecular Weight: 476.33
Molecule Type: Small molecule
Associated Items:
Representations Canonical SMILES: COc1ccc(C2(C)NC(=O)N(CC(=O)Nc3ccc(C)cc3Br)C2=O)cc1OC
Standard InChI: InChI=1S/C21H22BrN3O5/c1-12-5-7-15(14(22)9-12)23-18(26)11-25-19(27)21(2,24-20(25)28)13-6-8-16(29-3)17(10-13)30-4/h5-10H,11H2,1-4H3,(H,23,26)(H,24,28)
Standard InChI Key: CYMTZFLJKHDBAI-UHFFFAOYSA-N
Associated Targets(Human) Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: 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: 476.33Molecular Weight (Monoisotopic): 475.0743AlogP: 3.18#Rotatable Bonds: 6Polar Surface Area: 96.97Molecular Species: NEUTRALHBA: 5HBD: 2#RO5 Violations: 0HBA (Lipinski): 8HBD (Lipinski): 2#RO5 Violations (Lipinski): 0CX Acidic pKa: 10.30CX Basic pKa: CX LogP: 3.02CX LogD: 3.02Aromatic Rings: 2Heavy Atoms: 30QED Weighted: 0.62Np Likeness Score: -1.54
References 1. PubChem BioAssay data set,
