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ID: ALA1599447
Max Phase: Preclinical
Molecular Formula: C19H25NO4
Molecular Weight: 331.41
Molecule Type: Small molecule
Associated Items:
Representations Canonical SMILES: COc1ccc(C(C)(C)C)cc1NC(=O)C1CC=CCC1C(=O)O
Standard InChI: InChI=1S/C19H25NO4/c1-19(2,3)12-9-10-16(24-4)15(11-12)20-17(21)13-7-5-6-8-14(13)18(22)23/h5-6,9-11,13-14H,7-8H2,1-4H3,(H,20,21)(H,22,23)
Standard InChI Key: GLTIFAPRQURZFG-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: 331.41Molecular Weight (Monoisotopic): 331.1784AlogP: 3.60#Rotatable Bonds: 4Polar Surface Area: 75.63Molecular Species: ACIDHBA: 3HBD: 2#RO5 Violations: 0HBA (Lipinski): 5HBD (Lipinski): 2#RO5 Violations (Lipinski): 0CX Acidic pKa: 3.93CX Basic pKa: CX LogP: 3.57CX LogD: 0.37Aromatic Rings: 1Heavy Atoms: 24QED Weighted: 0.83Np Likeness Score: -0.85
References 1. PubChem BioAssay data set,
