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SID24834558 ID: ALA1338817
Chembl Id: CHEMBL1338817
PubChem CID: 16196688
Max Phase: Preclinical
Molecular Formula: C20H21N3O7
Molecular Weight: 325.37
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: COc1ccccc1CNCC(=O)N1CC(=O)Nc2ccccc21.O=C(O)C(=O)O
Standard InChI: InChI=1S/C18H19N3O3.C2H2O4/c1-24-16-9-5-2-6-13(16)10-19-11-18(23)21-12-17(22)20-14-7-3-4-8-15(14)21;3-1(4)2(5)6/h2-9,19H,10-12H2,1H3,(H,20,22);(H,3,4)(H,5,6)
Standard InChI Key: OFQYECVYQSLQJG-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
Calculated Properties Molecular Weight: 325.37Molecular Weight (Monoisotopic): 325.1426AlogP: 1.77#Rotatable Bonds: 5Polar Surface Area: 70.67Molecular Species: NEUTRALHBA: 4HBD: 2#RO5 Violations: ┄HBA (Lipinski): 6HBD (Lipinski): 2#RO5 Violations (Lipinski): ┄CX Acidic pKa: 12.32CX Basic pKa: 7.07CX LogP: 1.09CX LogD: 0.92Aromatic Rings: 2Heavy Atoms: 24QED Weighted: 0.88Np Likeness Score: -1.19
References 1. PubChem BioAssay data set,
