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2-(4-isobutylphenyl)-N-(2-(2-oxo-2H-chromen-6-yloxy)ethyl)propanamide ID: ALA4100903
Chembl Id: CHEMBL4100903
PubChem CID: 137658877
Max Phase: Preclinical
Molecular Formula: C24H27NO4
Molecular Weight: 393.48
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: CC(C)Cc1ccc(C(C)C(=O)NCCOc2ccc3oc(=O)ccc3c2)cc1
Standard InChI: InChI=1S/C24H27NO4/c1-16(2)14-18-4-6-19(7-5-18)17(3)24(27)25-12-13-28-21-9-10-22-20(15-21)8-11-23(26)29-22/h4-11,15-17H,12-14H2,1-3H3,(H,25,27)
Standard InChI Key: STRMNDIHFLXQEH-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: 393.48Molecular Weight (Monoisotopic): 393.1940AlogP: 4.29#Rotatable Bonds: 8Polar Surface Area: 68.54Molecular Species: NEUTRALHBA: 4HBD: 1#RO5 Violations: ┄HBA (Lipinski): 5HBD (Lipinski): 1#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: ┄CX LogP: 4.71CX LogD: 4.71Aromatic Rings: 3Heavy Atoms: 29QED Weighted: 0.46Np Likeness Score: -0.46
References 1. Bua S, Di Cesare Mannelli L, Vullo D, Ghelardini C, Bartolucci G, Scozzafava A, Supuran CT, Carta F.. (2017) Design and Synthesis of Novel Nonsteroidal Anti-Inflammatory Drugs and Carbonic Anhydrase Inhibitors Hybrids (NSAIDs-CAIs) for the Treatment of Rheumatoid Arthritis., 60 (3): [PMID:28075587 ] [10.1021/acs.jmedchem.6b01607 ] 2. Bua S, Lucarini L, Micheli L, Menicatti M, Bartolucci G, Selleri S, Di Cesare Mannelli L, Ghelardini C, Masini E, Carta F, Gratteri P, Nocentini A, Supuran CT.. (2020) Bioisosteric Development of Multitarget Nonsteroidal Anti-Inflammatory Drug-Carbonic Anhydrases Inhibitor Hybrids for the Management of Rheumatoid Arthritis., 63 (5): [PMID:31689108 ] [10.1021/acs.jmedchem.9b01130 ]
