ID: ALA5080282
Chembl Id: CHEMBL5080282
PubChem CID: 163322030
Max Phase: Preclinical
Molecular Formula: C23H29N3O4S
Molecular Weight: 443.57
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CCCCCCCCOC(=O)NS(=O)(=O)Nc1cccc(-c2cc3ccccc3[nH]2)c1
Standard InChI: InChI=1S/C23H29N3O4S/c1-2-3-4-5-6-9-15-30-23(27)26-31(28,29)25-20-13-10-12-18(16-20)22-17-19-11-7-8-14-21(19)24-22/h7-8,10-14,16-17,24-25H,2-6,9,15H2,1H3,(H,26,27)
Standard InChI Key: LKGGPLHYSWLQPL-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 443.57 | Molecular Weight (Monoisotopic): 443.1879 | AlogP: 5.58 | #Rotatable Bonds: 11 |
| Polar Surface Area: 100.29 | Molecular Species: ACID | HBA: 4 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 2.75 | CX Basic pKa: | CX LogP: 5.27 | CX LogD: 4.32 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.34 | Np Likeness Score: -0.77 |
| 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] |
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