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ID: ALA49249
Max Phase: Preclinical
Molecular Formula: C19H26N2O2S
Molecular Weight: 346.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN1C(=S)NC(=O)/C1=C/c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
Standard InChI: InChI=1S/C19H26N2O2S/c1-18(2,3)12-8-11(9-13(15(12)22)19(4,5)6)10-14-16(23)20-17(24)21(14)7/h8-10,22H,1-7H3,(H,20,23,24)/b14-10-
Standard InChI Key: AADLAGXMYDHEAD-UVTDQMKNSA-N
Associated Targets(non-human)
Arachidonate 5-lipoxygenase 2865 Activities
Cyclooxygenase 970 Activities
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Rattus norvegicus 775804 Activities
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RBL-1 51 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: 346.50 | Molecular Weight (Monoisotopic): 346.1715 | AlogP: 3.67 | #Rotatable Bonds: 1 |
| Polar Surface Area: 52.57 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.81 | CX Basic pKa: | CX LogP: 4.58 | CX LogD: 4.44 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.60 | Np Likeness Score: -0.24 |
References
| 1. Unangst PC, Connor DT, Cetenko WA, Sorenson RJ, Sircar JC, Wright CD, Schrier DJ, Dyer RD. (1993) Oxazole, thiazole, and imidazole derivatives of 2,6-di-tert-butylphenol as dual 5-lipoxygenase and cyclooxygenase inhibitors, 3 (8): [10.1016/S0960-894X(00)80051-7] |
| 2. Unangst PC, Connor DT, Cetenko WA, Sorenson RJ, Kostlan CR, Sircar JC, Wright CD, Schrier DJ, Dyer RD.. (1994) Synthesis and biological evaluation of 5-[[3,5-bis(1,1-dimethylethyl)- 4-hydroxyphenyl]methylene]oxazoles, -thiazoles, and -imidazoles: novel dual 5-lipoxygenase and cyclooxygenase inhibitors with antiinflammatory activity., 37 (2): [PMID:8295221] [10.1021/jm00028a017] |
Source
Source(1):