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SID47194647 ID: ALA1586639
Chembl Id: CHEMBL1586639
PubChem CID: 1020066
Max Phase: Preclinical
Molecular Formula: C21H24N2O3
Molecular Weight: 352.43
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: CCOc1ccccc1NC(=O)c1cccc(NC(=O)C2CCCC2)c1
Standard InChI: InChI=1S/C21H24N2O3/c1-2-26-19-13-6-5-12-18(19)23-21(25)16-10-7-11-17(14-16)22-20(24)15-8-3-4-9-15/h5-7,10-15H,2-4,8-9H2,1H3,(H,22,24)(H,23,25)
Standard InChI Key: NCGHKOPCIZUZFJ-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: 352.43Molecular Weight (Monoisotopic): 352.1787AlogP: 4.47#Rotatable Bonds: 6Polar Surface Area: 67.43Molecular Species: NEUTRALHBA: 3HBD: 2#RO5 Violations: ┄HBA (Lipinski): 5HBD (Lipinski): 2#RO5 Violations (Lipinski): ┄CX Acidic pKa: 13.66CX Basic pKa: ┄CX LogP: 4.17CX LogD: 4.17Aromatic Rings: 2Heavy Atoms: 26QED Weighted: 0.81Np Likeness Score: -1.84
References 1. PubChem BioAssay data set, 2. PubChem BioAssay data set,
