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ID: ALA4104280
Max Phase: Preclinical
Molecular Formula: C22H32O3
Molecular Weight: 344.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCO
Standard InChI: InChI=1S/C22H32O3/c23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22(24)25/h2-5,8-11,14-17,23H,1,6-7,12-13,18-21H2,(H,24,25)/b4-2-,5-3-,10-8-,11-9-,16-14-,17-15-
Standard InChI Key: DTRUULZFBQUZPD-OAKYPOHLSA-N
Associated Targets(Human)
Cyclooxygenase-2 13999 Activities
Associated Targets(non-human)
Rattus norvegicus 775804 Activities
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Cyclooxygenase-1 5266 Activities
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Transient receptor potential cation channel subfamily V member 1 45 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: 344.50 | Molecular Weight (Monoisotopic): 344.2351 | AlogP: 5.52 | #Rotatable Bonds: 15 |
| Polar Surface Area: 57.53 | Molecular Species: ACID | HBA: 2 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.89 | CX Basic pKa: | CX LogP: 5.32 | CX LogD: 2.84 |
| Aromatic Rings: 0 | Heavy Atoms: 25 | QED Weighted: 0.38 | Np Likeness Score: 1.05 |
References
| 1. Hwang SH, Wagner K, Xu J, Yang J, Li X, Cao Z, Morisseau C, Lee KS, Hammock BD.. (2017) Chemical synthesis and biological evaluation of ω-hydroxy polyunsaturated fatty acids., 27 (3): [PMID:28025003] [10.1016/j.bmcl.2016.12.002] |
Source
Source(1):