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ID: ALA1611303
Max Phase: Preclinical
Molecular Formula: C21H19NO4
Molecular Weight: 349.39
Molecule Type: Small molecule
Associated Items:
Representations Canonical SMILES: Cc1ccc(-c2ccc(CCC(=O)O)n2-c2ccc(C(=O)O)cc2)cc1
Standard InChI: InChI=1S/C21H19NO4/c1-14-2-4-15(5-3-14)19-12-10-18(11-13-20(23)24)22(19)17-8-6-16(7-9-17)21(25)26/h2-10,12H,11,13H2,1H3,(H,23,24)(H,25,26)
Standard InChI Key: NXNMRMWZQDVZGA-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: 349.39Molecular Weight (Monoisotopic): 349.1314AlogP: 4.17#Rotatable Bonds: 6Polar Surface Area: 79.53Molecular Species: ACIDHBA: 3HBD: 2#RO5 Violations: 0HBA (Lipinski): 5HBD (Lipinski): 2#RO5 Violations (Lipinski): 0CX Acidic pKa: 4.28CX Basic pKa: CX LogP: 4.52CX LogD: -0.96Aromatic Rings: 3Heavy Atoms: 26QED Weighted: 0.70Np Likeness Score: -0.63
References 1. PubChem BioAssay data set,
