| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA38884
Max Phase: Preclinical
Molecular Formula: C36H38ClN3O4S
Molecular Weight: 644.24
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(/C=N/OCC(=O)O)Cc1c(SC(C)(C)C)c2cc(OCc3ccc4ccccc4n3)ccc2n1Cc1ccc(Cl)cc1
Standard InChI: InChI=1S/C36H38ClN3O4S/c1-35(2,3)45-34-29-18-28(43-21-27-15-12-25-8-6-7-9-30(25)39-27)16-17-31(29)40(20-24-10-13-26(37)14-11-24)32(34)19-36(4,5)23-38-44-22-33(41)42/h6-18,23H,19-22H2,1-5H3,(H,41,42)/b38-23+
Standard InChI Key: GCWOCVTZGLAYIS-FNTLCPBMSA-N
Associated Targets(Human)
5-lipoxygenase/FLAP 82 Activities
Associated Targets(non-human)
Rattus norvegicus 775804 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 644.24 | Molecular Weight (Monoisotopic): 643.2272 | AlogP: 9.02 | #Rotatable Bonds: 12 |
| Polar Surface Area: 85.94 | Molecular Species: ACID | HBA: 7 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.95 | CX Basic pKa: 3.36 | CX LogP: 7.92 | CX LogD: 5.19 |
| Aromatic Rings: 5 | Heavy Atoms: 45 | QED Weighted: 0.08 | Np Likeness Score: -0.67 |
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] |
| 2. Gür ZT, Çalışkan B, Banoglu E.. (2018) Drug discovery approaches targeting 5-lipoxygenase-activating protein (FLAP) for inhibition of cellular leukotriene biosynthesis., 153 [PMID:28784429] [10.1016/j.ejmech.2017.07.019] |
Source
Source(1):