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ID: ALA3211566
Max Phase: Preclinical
Molecular Formula: C20H21BrN2O6
Molecular Weight: 465.30
Molecule Type: Small molecule
Associated Items:
Representations Canonical SMILES: COc1ccc(CCNC(=O)CO/N=C/c2cc3c(cc2Br)OCO3)cc1OC
Standard InChI: InChI=1S/C20H21BrN2O6/c1-25-16-4-3-13(7-17(16)26-2)5-6-22-20(24)11-29-23-10-14-8-18-19(9-15(14)21)28-12-27-18/h3-4,7-10H,5-6,11-12H2,1-2H3,(H,22,24)/b23-10+
Standard InChI Key: MZMGDYJQLLEEOP-AUEPDCJTSA-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: 465.30Molecular Weight (Monoisotopic): 464.0583AlogP: 2.90#Rotatable Bonds: 9Polar Surface Area: 87.61Molecular Species: NEUTRALHBA: 7HBD: 1#RO5 Violations: 0HBA (Lipinski): 8HBD (Lipinski): 1#RO5 Violations (Lipinski): 0CX Acidic pKa: CX Basic pKa: 2.17CX LogP: 3.06CX LogD: 3.06Aromatic Rings: 2Heavy Atoms: 29QED Weighted: 0.45Np Likeness Score: -0.81
References 1. PubChem BioAssay data set,
