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ID: ALA289586
Max Phase: Preclinical
Molecular Formula: C28H31ClN2O3S2
Molecular Weight: 543.15
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(C)Sc1c(CC(C)(C)C(=O)O)n(Cc2ccc(Cl)cc2)c2ccc(OCc3nccs3)cc12
Standard InChI: InChI=1S/C28H31ClN2O3S2/c1-27(2,3)36-25-21-14-20(34-17-24-30-12-13-35-24)10-11-22(21)31(16-18-6-8-19(29)9-7-18)23(25)15-28(4,5)26(32)33/h6-14H,15-17H2,1-5H3,(H,32,33)
Standard InChI Key: XTZOFFBASUTOMA-UHFFFAOYSA-N
Associated Targets(Human)
5-lipoxygenase/FLAP 82 Activities
Homo sapiens 32628 Activities
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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: 543.15 | Molecular Weight (Monoisotopic): 542.1465 | AlogP: 7.92 | #Rotatable Bonds: 9 |
| Polar Surface Area: 64.35 | Molecular Species: ACID | HBA: 6 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 4.27 | CX Basic pKa: 1.92 | CX LogP: 7.24 | CX LogD: 4.25 |
| Aromatic Rings: 4 | Heavy Atoms: 36 | QED Weighted: 0.22 | Np Likeness Score: -0.85 |
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):