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Octyl (N-(5-(1H-Indol-2-yl)-2-methoxyphenyl)sulfamoyl)carbamate ID: ALA5089414
Chembl Id: CHEMBL5089414
PubChem CID: 163322029
Max Phase: Preclinical
Molecular Formula: C24H31N3O5S
Molecular Weight: 473.60
Molecule Type: Unknown
Associated Items:
Names and Identifiers Canonical SMILES: CCCCCCCCOC(=O)NS(=O)(=O)Nc1cc(-c2cc3ccccc3[nH]2)ccc1OC
Standard InChI: InChI=1S/C24H31N3O5S/c1-3-4-5-6-7-10-15-32-24(28)27-33(29,30)26-22-17-19(13-14-23(22)31-2)21-16-18-11-8-9-12-20(18)25-21/h8-9,11-14,16-17,25-26H,3-7,10,15H2,1-2H3,(H,27,28)
Standard InChI Key: OMEJTIUQCWVECC-UHFFFAOYSA-N
Associated Targets(Human) Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: UnknownTopical: 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: 473.60Molecular Weight (Monoisotopic): 473.1984AlogP: 5.59#Rotatable Bonds: 12Polar Surface Area: 109.52Molecular Species: ACIDHBA: 5HBD: 3#RO5 Violations: 1HBA (Lipinski): 8HBD (Lipinski): 3#RO5 Violations (Lipinski): 1CX Acidic pKa: 2.74CX Basic pKa: CX LogP: 5.11CX LogD: 4.17Aromatic Rings: 3Heavy Atoms: 33QED Weighted: 0.30Np Likeness Score: -0.64
References 1. Golovanov A, Zhuravlev A, Cruz A, Aksenov V, Shafiullina R, Kakularam KR, Lluch JM, Kuhn H, González-Lafont À, Ivanov I.. (2022) N -Substituted 5-(1H -Indol-2-yl)-2-methoxyanilines Are Allosteric Inhibitors of the Linoleate Oxygenase Activity of Selected Mammalian ALOX15 Orthologs: Mechanism of Action., 65 (3.0): [PMID:35073698 ] [10.1021/acs.jmedchem.1c01563 ]