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ID: ALA2269542
Max Phase: Preclinical
Molecular Formula: C18H26O2
Molecular Weight: 274.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C/C=C/C=C/C#C/C=C\CCCCCCCCC(=O)O
Standard InChI: InChI=1S/C18H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-5,8-9H,10-17H2,1H3,(H,19,20)/b3-2+,5-4+,9-8-
Standard InChI Key: KDVOULUCGQGVQH-IUDSIRJBSA-N
Associated Targets(non-human)
Artemia 698 Activities
Clavigralla tomentosicollis 1 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: 274.40 | Molecular Weight (Monoisotopic): 274.1933 | AlogP: 4.88 | #Rotatable Bonds: 10 |
| Polar Surface Area: 37.30 | Molecular Species: ACID | HBA: 1 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 5.02 | CX Basic pKa: | CX LogP: 5.64 | CX LogD: 3.29 |
| Aromatic Rings: 0 | Heavy Atoms: 20 | QED Weighted: 0.35 | Np Likeness Score: 1.93 |
References
| 1. Fatope MO, Adoum OA, Takeda Y.. (2000) C(18) acetylenic fatty acids of Ximenia americana with potential pesticidal activity., 48 (5): [PMID:10820107] [10.1021/jf990550k] |
Source
Source(1):