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

Alternative Forms

  1. Parent:

    ALA5089414

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Associated Targets(Human)

ALOX15 Tchem Arachidonate 15-lipoxygenase (7108 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

ALOX15 Arachidonate 15-lipoxygenase (2064 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Alox15 Arachidonate 15-lipoxygenase (53 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 473.60Molecular Weight (Monoisotopic): 473.1984AlogP: 5.59#Rotatable Bonds: 12
Polar Surface Area: 109.52Molecular Species: ACIDHBA: 5HBD: 3
#RO5 Violations: 1HBA (Lipinski): 8HBD (Lipinski): 3#RO5 Violations (Lipinski): 1
CX Acidic pKa: 2.74CX Basic pKa: CX LogP: 5.11CX LogD: 4.17
Aromatic 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]

Source