| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3349449
Max Phase: Preclinical
Molecular Formula: C27H35ClN2OS
Molecular Weight: 471.11
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)c1ccc2c(c1)c(SC(C)(C)C)c(CC(C)(C)/C=N/O)n2Cc1ccc(Cl)cc1
Standard InChI: InChI=1S/C27H35ClN2OS/c1-18(2)20-10-13-23-22(14-20)25(32-26(3,4)5)24(15-27(6,7)17-29-31)30(23)16-19-8-11-21(28)12-9-19/h8-14,17-18,31H,15-16H2,1-7H3/b29-17+
Standard InChI Key: ZDQYPEKXSXAFLC-STBIYBPSSA-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: 471.11 | Molecular Weight (Monoisotopic): 470.2159 | AlogP: 8.39 | #Rotatable Bonds: 7 |
| Polar Surface Area: 37.52 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.25 | CX Basic pKa: 2.73 | CX LogP: 8.04 | CX LogD: 8.04 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.16 | Np Likeness Score: -0.42 |
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):