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SID47199091 ID: ALA1429411
Chembl Id: CHEMBL1429411
PubChem CID: 6465307
Max Phase: Preclinical
Molecular Formula: C16H19NO6
Molecular Weight: 321.33
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: COc1ccc(NC(=O)C2C3CCC(O3)C2C(=O)O)c(OC)c1
Standard InChI: InChI=1S/C16H19NO6/c1-21-8-3-4-9(12(7-8)22-2)17-15(18)13-10-5-6-11(23-10)14(13)16(19)20/h3-4,7,10-11,13-14H,5-6H2,1-2H3,(H,17,18)(H,19,20)
Standard InChI Key: MFNGQGUIVNUSNV-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: 321.33Molecular Weight (Monoisotopic): 321.1212AlogP: 1.52#Rotatable Bonds: 5Polar Surface Area: 94.09Molecular Species: ACIDHBA: 5HBD: 2#RO5 Violations: ┄HBA (Lipinski): 7HBD (Lipinski): 2#RO5 Violations (Lipinski): ┄CX Acidic pKa: 3.65CX Basic pKa: ┄CX LogP: 0.93CX LogD: -2.39Aromatic Rings: 1Heavy Atoms: 23QED Weighted: 0.85Np Likeness Score: -0.44
References 1. PubChem BioAssay data set,
