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ID: ALA1440794
Max Phase: Preclinical
Molecular Formula: C25H34N2O5
Molecular Weight: 442.56
Molecule Type: Small molecule
Associated Items:
Representations Canonical SMILES: COc1ccc(CN2CCC(C(=O)NCCc3ccc(OC)c(OC)c3)CC2)c(OC)c1
Standard InChI: InChI=1S/C25H34N2O5/c1-29-21-7-6-20(23(16-21)31-3)17-27-13-10-19(11-14-27)25(28)26-12-9-18-5-8-22(30-2)24(15-18)32-4/h5-8,15-16,19H,9-14,17H2,1-4H3,(H,26,28)
Standard InChI Key: YSVMFHHFPYTTLR-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: 442.56Molecular Weight (Monoisotopic): 442.2468AlogP: 3.29#Rotatable Bonds: 10Polar Surface Area: 69.26Molecular Species: NEUTRALHBA: 6HBD: 1#RO5 Violations: 0HBA (Lipinski): 7HBD (Lipinski): 1#RO5 Violations (Lipinski): 0CX Acidic pKa: CX Basic pKa: 7.94CX LogP: 2.79CX LogD: 2.14Aromatic Rings: 2Heavy Atoms: 32QED Weighted: 0.61Np Likeness Score: -0.95
References 1. PubChem BioAssay data set,
