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SID49820259 ID: ALA1397449
Chembl Id: CHEMBL1397449
PubChem CID: 6569385
Max Phase: Preclinical
Molecular Formula: C19H21NO6
Molecular Weight: 359.38
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: CCc1cc(=O)oc2c(C)c(OCC(=O)N3CCC[C@@H]3C(=O)O)ccc12
Standard InChI: InChI=1S/C19H21NO6/c1-3-12-9-17(22)26-18-11(2)15(7-6-13(12)18)25-10-16(21)20-8-4-5-14(20)19(23)24/h6-7,9,14H,3-5,8,10H2,1-2H3,(H,23,24)/t14-/m1/s1
Standard InChI Key: OPILUJXCVXAIRR-CQSZACIVSA-N
Associated Targets(Human) Associated Targets(non-human) Molecule Features Natural Product: YesOral: 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: 359.38Molecular Weight (Monoisotopic): 359.1369AlogP: 2.12#Rotatable Bonds: 5Polar Surface Area: 97.05Molecular Species: ACIDHBA: 5HBD: 1#RO5 Violations: ┄HBA (Lipinski): 7HBD (Lipinski): 1#RO5 Violations (Lipinski): ┄CX Acidic pKa: 3.35CX Basic pKa: ┄CX LogP: 2.10CX LogD: -1.32Aromatic Rings: 2Heavy Atoms: 26QED Weighted: 0.82Np Likeness Score: -0.62
References 1. PubChem BioAssay data set,
