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ID: ALA4215699
Max Phase: Preclinical
Molecular Formula: C19H34O3
Molecular Weight: 310.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCCCCCCCC/C=C1/C(=O)O[C@@H](C)[C@H]1O
Standard InChI: InChI=1S/C19H34O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17-18(20)16(2)22-19(17)21/h15-16,18,20H,3-14H2,1-2H3/b17-15+/t16-,18+/m0/s1
Standard InChI Key: KBHLNNQHHPFDSG-DBTFZPMKSA-N
Associated Targets(Human)
KEAP1 Tclin Kelch-like ECH-associated protein 1 (1736 Activities)
HaCaT (4069 Activities)
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PPARG Tclin Peroxisome proliferator-activated receptor gamma (15191 Activities)
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PPARA Tclin Peroxisome proliferator-activated receptor alpha (9197 Activities)
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PPARD Tchem Peroxisome proliferator-activated receptor delta (6293 Activities)
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Associated Targets(non-human)
Keap1 Kelch-like ECH-associated protein 1 (45 Activities)
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Mus musculus (284745 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: 310.48 | Molecular Weight (Monoisotopic): 310.2508 | AlogP: 4.92 | #Rotatable Bonds: 12 |
| Polar Surface Area: 46.53 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.31 | CX Basic pKa: | CX LogP: 6.05 | CX LogD: 6.05 |
| Aromatic Rings: 0 | Heavy Atoms: 22 | QED Weighted: 0.32 | Np Likeness Score: 1.58 |
References
| 1. Lee J, Mailar K, Yoo OK, Choi WJ, Keum YS.. (2018) Marliolide inhibits skin carcinogenesis by activating NRF2/ARE to induce heme oxygenase-1., 150 [PMID:29525432] [10.1016/j.ejmech.2018.02.068] |
| 2. Ahn S, Basavana Gowda MK, Lee M, Masagalli JN, Mailar K, Choi WJ, Noh M.. (2020) Novel linked butanolide dimer compounds increase adiponectin production during adipogenesis in human mesenchymal stem cells through peroxisome proliferator-activated receptor γ modulation., 187 [PMID:31865018] [10.1016/j.ejmech.2019.111969] |
Source
Source(1):