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ID: ALA1729353
Max Phase: Preclinical
Molecular Formula: C19H21N3O4
Molecular Weight: 355.39
Molecule Type: Small molecule
Associated Items:
Representations Canonical SMILES: O=C(COC(=O)c1cccnc1O)Nc1ccc(N2CCCCC2)cc1
Standard InChI: InChI=1S/C19H21N3O4/c23-17(13-26-19(25)16-5-4-10-20-18(16)24)21-14-6-8-15(9-7-14)22-11-2-1-3-12-22/h4-10H,1-3,11-13H2,(H,20,24)(H,21,23)
Standard InChI Key: VBYQESZTNWDYIO-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: 355.39Molecular Weight (Monoisotopic): 355.1532AlogP: 2.57#Rotatable Bonds: 5Polar Surface Area: 91.76Molecular Species: NEUTRALHBA: 6HBD: 2#RO5 Violations: 0HBA (Lipinski): 7HBD (Lipinski): 2#RO5 Violations (Lipinski): 0CX Acidic pKa: 11.56CX Basic pKa: 5.15CX LogP: 3.57CX LogD: 3.57Aromatic Rings: 2Heavy Atoms: 26QED Weighted: 0.80Np Likeness Score: -1.68
References 1. PubChem BioAssay data set,
