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ID: ALA1524398
Max Phase: Preclinical
Molecular Formula: C23H25NO3
Molecular Weight: 363.46
Molecule Type: Small molecule
Associated Items:
Representations Canonical SMILES: CC12CCC(C(=O)NC(c3ccccc3)c3ccccc3)(OC1=O)C2(C)C
Standard InChI: InChI=1S/C23H25NO3/c1-21(2)22(3)14-15-23(21,27-20(22)26)19(25)24-18(16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-13,18H,14-15H2,1-3H3,(H,24,25)
Standard InChI Key: WZPQMHUPXQPZOY-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: 363.46Molecular Weight (Monoisotopic): 363.1834AlogP: 4.01#Rotatable Bonds: 4Polar Surface Area: 55.40Molecular Species: NEUTRALHBA: 3HBD: 1#RO5 Violations: 0HBA (Lipinski): 4HBD (Lipinski): 1#RO5 Violations (Lipinski): 0CX Acidic pKa: 12.63CX Basic pKa: CX LogP: 4.65CX LogD: 4.65Aromatic Rings: 2Heavy Atoms: 27QED Weighted: 0.84Np Likeness Score: 0.27
References 1. PubChem BioAssay data set,
