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ID: ALA4449687
Max Phase: Preclinical
Molecular Formula: C34H29F4N3O4
Molecular Weight: 619.62
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCOc1ccc(-c2ccc(CCCc3nn(-c4ccc(C(F)(F)F)cc4)c(=O)n3-c3ccccc3F)cc2)cc1CC(=O)O
Standard InChI: InChI=1S/C34H29F4N3O4/c1-2-45-30-19-14-24(20-25(30)21-32(42)43)23-12-10-22(11-13-23)6-5-9-31-39-41(27-17-15-26(16-18-27)34(36,37)38)33(44)40(31)29-8-4-3-7-28(29)35/h3-4,7-8,10-20H,2,5-6,9,21H2,1H3,(H,42,43)
Standard InChI Key: YIUSVSPYCXFTHR-UHFFFAOYSA-N
Associated Targets(Human)
NR1I2 Tchem Pregnane X receptor (6667 Activities)
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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ESR2 Tclin Estrogen receptor beta (9272 Activities)
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NR3C1 Tclin Glucocorticoid receptor (14987 Activities)
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THRA Tclin Thyroid hormone receptor (146 Activities)
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RXRB Tclin Retinoid X receptor (114 Activities)
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CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)
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CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)
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CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)
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CYP2C19 Tchem Cytochrome P450 2C19 (29246 Activities)
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CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)
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KCNH2 Tclin HERG (29587 Activities)
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SK-OV-3 (52876 Activities)
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Associated Targets(non-human)
Ppara Peroxisome proliferator-activated receptor alpha (509 Activities)
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Ppard Peroxisome proliferator-activated receptor delta (358 Activities)
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Pparg Peroxisome proliferator-activated receptor gamma (748 Activities)
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CHO (4503 Activities)
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Mus musculus (284745 Activities)
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B16-F10 (4610 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
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Properties
| Molecular Weight: 619.62 | Molecular Weight (Monoisotopic): 619.2094 | AlogP: 7.05 | #Rotatable Bonds: 11 |
| Polar Surface Area: 86.35 | Molecular Species: ACID | HBA: 6 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 4.39 | CX Basic pKa: | CX LogP: 8.43 | CX LogD: 5.53 |
| Aromatic Rings: 5 | Heavy Atoms: 45 | QED Weighted: 0.16 | Np Likeness Score: -1.03 |
References
| 1. Jacintho JD, Baccei CS, Bravo Y, Broadhead A, Chen A, Correa L, Fischer K, Laffitte B, Lee C, Lorrain DS, Messmer D, Prasit P, Stebbins KJ, Stock NS.. (2019) Discovery of potent and selective PPARα/δ dual antagonists and initial biological studies., 29 (3): [PMID:30594433] [10.1016/j.bmcl.2018.12.045] |
Source
Source(1):