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ID: ALA3590506
Max Phase: Preclinical
Molecular Formula: C19H30O3
Molecular Weight: 306.45
Molecule Type: Small molecule
Associated Items:
ID: ALA3590506
Max Phase: Preclinical
Molecular Formula: C19H30O3
Molecular Weight: 306.45
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCCCCCCCCc1cc(O)cc(O)c1C(C)=O
Standard InChI: InChI=1S/C19H30O3/c1-3-4-5-6-7-8-9-10-11-12-16-13-17(21)14-18(22)19(16)15(2)20/h13-14,21-22H,3-12H2,1-2H3
Standard InChI Key: GBKPEEONRMUYJY-UHFFFAOYSA-N
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Natural Product: Yes | 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 |
MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Molecular Weight: 306.45 | Molecular Weight (Monoisotopic): 306.2195 | AlogP: 5.37 | #Rotatable Bonds: 11 |
Polar Surface Area: 57.53 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
#RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
CX Acidic pKa: 7.98 | CX Basic pKa: | CX LogP: 6.53 | CX LogD: 6.43 |
Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.43 | Np Likeness Score: 1.07 |
1. Gutiérrez-Cepeda A, Fernández JJ, Norte M, Montalvão S, Tammela P, Souto ML.. (2015) Acetate-Derived Metabolites from the Brown Alga Lobophora variegata., 78 (7): [PMID:26126835] [10.1021/acs.jnatprod.5b00415] |
2. Gény C, Rivière G, Bignon J, Birlirakis N, Guittet E, Awang K, Litaudon M, Roussi F, Dumontet V.. (2016) Anacardic Acids from Knema hookeriana as Modulators of Bcl-xL/Bak and Mcl-1/Bid Interactions., 79 (4): [PMID:27008174] [10.1021/acs.jnatprod.5b00915] |
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