ID: ALA5283731
Chembl Id: CHEMBL5283731
Max Phase: Preclinical
Molecular Formula: C9H14O3
Molecular Weight: 170.21
Associated Items:
Canonical SMILES: CCC/C=C1/C(=O)O[C@@H](C)[C@@H]1O
Standard InChI: InChI=1S/C9H14O3/c1-3-4-5-7-8(10)6(2)12-9(7)11/h5-6,8,10H,3-4H2,1-2H3/b7-5+/t6-,8-/m0/s1
Standard InChI Key: WQLMRKLWOQAVAU-MMIQFEHNSA-N
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| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 170.21 | Molecular Weight (Monoisotopic): 170.0943 | AlogP: 1.02 | #Rotatable Bonds: 2 |
| 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: 1.61 | CX LogD: 1.61 |
| Aromatic Rings: 0 | Heavy Atoms: 12 | QED Weighted: 0.50 | Np Likeness Score: 2.73 |
| 1. 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] |
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