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ID: ALA4476449
Max Phase: Preclinical
Molecular Formula: C17H12F6O2
Molecular Weight: 362.27
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1cc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)ccc1CC(=O)O
Standard InChI: InChI=1S/C17H12F6O2/c1-9-4-11(3-2-10(9)7-15(24)25)12-5-13(16(18,19)20)8-14(6-12)17(21,22)23/h2-6,8H,7H2,1H3,(H,24,25)
Standard InChI Key: FLQDGVQEVOWTIT-UHFFFAOYSA-N
Associated Targets(Human)
RXRA Tclin Retinoid X receptor alpha (3637 Activities)
RXRB Tclin Retinoid X receptor beta (726 Activities)
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RXRG Tclin Retinoid X receptor gamma (646 Activities)
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RARB Tclin Retinoic acid receptor beta (1232 Activities)
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RARA Tclin Retinoic acid receptor alpha (1324 Activities)
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RARG Tclin Retinoic acid receptor gamma (1154 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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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 362.27 | Molecular Weight (Monoisotopic): 362.0741 | AlogP: 5.33 | #Rotatable Bonds: 3 |
| Polar Surface Area: 37.30 | Molecular Species: ACID | HBA: 1 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.13 | CX Basic pKa: | CX LogP: 5.53 | CX LogD: 2.45 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.75 | Np Likeness Score: -0.64 |
References
| 1. Pollinger J, Schierle S, Gellrich L, Ohrndorf J, Kaiser A, Heitel P, Chaikuad A, Knapp S, Merk D.. (2019) A Novel Biphenyl-based Chemotype of Retinoid X Receptor Ligands Enables Subtype and Heterodimer Preferences., 10 (9): [PMID:31531208] [10.1021/acsmedchemlett.9b00306] |
Source
Source(1):