| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3349447
Max Phase: Preclinical
Molecular Formula: C28H37ClN2OS
Molecular Weight: 485.14
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CO/N=C/C(C)(C)Cc1c(SC(C)(C)C)c2cc(C(C)C)ccc2n1Cc1ccc(Cl)cc1
Standard InChI: InChI=1S/C28H37ClN2OS/c1-19(2)21-11-14-24-23(15-21)26(33-27(3,4)5)25(16-28(6,7)18-30-32-8)31(24)17-20-9-12-22(29)13-10-20/h9-15,18-19H,16-17H2,1-8H3/b30-18+
Standard InChI Key: YZXCPLSJRJBICB-UXHLAJHPSA-N
Associated Targets(Human)
5-lipoxygenase/FLAP 82 Activities
Associated Targets(non-human)
Arachidonate 5-lipoxygenase 2865 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Rattus norvegicus 775804 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 485.14 | Molecular Weight (Monoisotopic): 484.2315 | AlogP: 8.56 | #Rotatable Bonds: 8 |
| Polar Surface Area: 26.52 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 3.65 | CX LogP: 8.41 | CX LogD: 8.41 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.18 | Np Likeness Score: -0.51 |
References
| 1. Woods KW, Brooks CD, Maki RG, Rodriques KE, Bouska JB, Young P, Bell RL, Carter GW. (1996) O-alkylcarboxylate oxime and N-hydroxyurea analogs of substituted indole leukotriene biosynthesis inhibitors, 6 (13): [10.1016/S0960-894X(96)00271-5] |
Source
Source(1):