| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3349448
Max Phase: Preclinical
Molecular Formula: C29H37ClN2O3S
Molecular Weight: 529.15
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)c1ccc2c(c1)c(SC(C)(C)C)c(CC(C)(C)/C=N/OCC(=O)O)n2Cc1ccc(Cl)cc1
Standard InChI: InChI=1S/C29H37ClN2O3S/c1-19(2)21-10-13-24-23(14-21)27(36-28(3,4)5)25(15-29(6,7)18-31-35-17-26(33)34)32(24)16-20-8-11-22(30)12-9-20/h8-14,18-19H,15-17H2,1-7H3,(H,33,34)/b31-18+
Standard InChI Key: YMFWUDCVNFMAQW-FDAWAROLSA-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: 529.15 | Molecular Weight (Monoisotopic): 528.2213 | AlogP: 8.01 | #Rotatable Bonds: 10 |
| Polar Surface Area: 63.82 | Molecular Species: ACID | HBA: 5 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.89 | CX Basic pKa: 3.20 | CX LogP: 7.40 | CX LogD: 4.62 |
| Aromatic Rings: 3 | Heavy Atoms: 36 | QED Weighted: 0.16 | Np Likeness Score: -0.50 |
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):