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ID: ALA205434
Max Phase: Preclinical
Molecular Formula: C21H17F3N2O2S
Molecular Weight: 418.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1CNc1ccc(/C=C/C(=O)O)cc1
Standard InChI: InChI=1S/C21H17F3N2O2S/c1-13-18(12-25-17-9-2-14(3-10-17)4-11-19(27)28)29-20(26-13)15-5-7-16(8-6-15)21(22,23)24/h2-11,25H,12H2,1H3,(H,27,28)/b11-4+
Standard InChI Key: AKPCUYWXGDJENF-NYYWCZLTSA-N
Associated Targets(Human)
FFAR1 Tchem Free fatty acid receptor 1 (4763 Activities)
Mesenchymal stem cells (332 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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PPARG Tclin Peroxisome proliferator-activated receptor gamma (15191 Activities)
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PPARG Tclin PPAR delta/gamma (104 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: 418.44 | Molecular Weight (Monoisotopic): 418.0963 | AlogP: 5.85 | #Rotatable Bonds: 6 |
| Polar Surface Area: 62.22 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.03 | CX Basic pKa: 4.49 | CX LogP: 4.65 | CX LogD: 2.08 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.49 | Np Likeness Score: -1.29 |
References
| 1. Garrido DM, Corbett DF, Dwornik KA, Goetz AS, Littleton TR, McKeown SC, Mills WY, Smalley TL, Briscoe CP, Peat AJ.. (2006) Synthesis and activity of small molecule GPR40 agonists., 16 (7): [PMID:16439116] [10.1016/j.bmcl.2006.01.007] |
| 2. Kress BJ, Kim DH, Mayo JR, Farris JT, Heck B, Sarver JG, Andy D, Trendel JA, Heck BE, Erhardt PW.. (2021) Synthesis and Evaluation of PPARδ Agonists That Promote Osteogenesis in a Human Mesenchymal Stem Cell Culture and in a Mouse Model of Human Osteoporosis., 64 (10.0): [PMID:33988379] [10.1021/acs.jmedchem.1c00560] |
Source
Source(1):