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SID24802888 ID: ALA1458928
Chembl Id: CHEMBL1458928
PubChem CID: 551118
Max Phase: Preclinical
Molecular Formula: C19H20N2O4
Molecular Weight: 340.38
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: COc1ccc(NC(=O)C2CCCN2C(=O)Oc2ccccc2)cc1
Standard InChI: InChI=1S/C19H20N2O4/c1-24-15-11-9-14(10-12-15)20-18(22)17-8-5-13-21(17)19(23)25-16-6-3-2-4-7-16/h2-4,6-7,9-12,17H,5,8,13H2,1H3,(H,20,22)
Standard InChI Key: GHMDPLJULMIJGV-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: 340.38Molecular Weight (Monoisotopic): 340.1423AlogP: 3.30#Rotatable Bonds: 4Polar Surface Area: 67.87Molecular Species: NEUTRALHBA: 4HBD: 1#RO5 Violations: ┄HBA (Lipinski): 6HBD (Lipinski): 1#RO5 Violations (Lipinski): ┄CX Acidic pKa: 13.77CX Basic pKa: ┄CX LogP: 3.07CX LogD: 3.07Aromatic Rings: 2Heavy Atoms: 25QED Weighted: 0.93Np Likeness Score: -1.22
References 1. PubChem BioAssay data set, 2. PubChem BioAssay data set,
