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ID: ALA1584946
Max Phase: Preclinical
Molecular Formula: C20H26N2O5
Molecular Weight: 374.44
Molecule Type: Small molecule
Associated Items:
Representations Canonical SMILES: CCc1cc(=O)oc2c(C)c(OCC(=O)NCCN3CCOCC3)ccc12
Standard InChI: InChI=1S/C20H26N2O5/c1-3-15-12-19(24)27-20-14(2)17(5-4-16(15)20)26-13-18(23)21-6-7-22-8-10-25-11-9-22/h4-5,12H,3,6-11,13H2,1-2H3,(H,21,23)
Standard InChI Key: MBQPNBBUJKBNJD-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: 374.44Molecular Weight (Monoisotopic): 374.1842AlogP: 1.49#Rotatable Bonds: 7Polar Surface Area: 81.01Molecular Species: NEUTRALHBA: 6HBD: 1#RO5 Violations: 0HBA (Lipinski): 7HBD (Lipinski): 1#RO5 Violations (Lipinski): 0CX Acidic pKa: CX Basic pKa: 6.07CX LogP: 1.58CX LogD: 1.56Aromatic Rings: 2Heavy Atoms: 27QED Weighted: 0.74Np Likeness Score: -1.39
References 1. PubChem BioAssay data set,
