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ID: ALA1671877
Max Phase: Preclinical
Molecular Formula: C14H14F2N2O3
Molecular Weight: 296.27
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=c1cc(CCCC2CC2)c2c(=O)[nH]c(C(F)F)nc2o1
Standard InChI: InChI=1S/C14H14F2N2O3/c15-11(16)12-17-13(20)10-8(3-1-2-7-4-5-7)6-9(19)21-14(10)18-12/h6-7,11H,1-5H2,(H,17,18,20)
Standard InChI Key: DFLJUOUAVYDDBB-UHFFFAOYSA-N
Associated Targets(Human)
HCAR3 Tchem HM74 nicotinic acid GPCR (353 Activities)
HCAR2 Tclin Hydroxycarboxylic acid receptor 2 (1903 Activities)
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CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)
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CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)
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CYP2C9 Tchem Cytochrome P450 2C9 (32119 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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NR1I2 Tchem Pregnane X receptor (6667 Activities)
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Associated Targets(non-human)
Canis familiaris (36305 Activities)
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Rattus norvegicus (775804 Activities)
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Hcar2 Hydroxycarboxylic acid receptor 2 (104 Activities)
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Hcar2 Hydroxycarboxylic acid receptor 2 (55 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
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Mechanisms of Action
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Properties
| Molecular Weight: 296.27 | Molecular Weight (Monoisotopic): 296.0972 | AlogP: 2.55 | #Rotatable Bonds: 5 |
| Polar Surface Area: 75.96 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.78 | CX Basic pKa: | CX LogP: 1.98 | CX LogD: 1.05 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.92 | Np Likeness Score: -0.55 |
References
| 1. Qin J, Rao A, Chen X, Zhu X, Liu Z, Huang X, Degrado S, Huang Y, Xiao D, Aslanian R, Cheewatrakoolpong B, Zhang H, Greenfeder S, Farley C, Cook J, Kurowski S, Li Q, van Heek M, Chintala M, Wang G, Hsieh Y, Li F, Palani A.. (2011) Discovery of a potent nicotinic Acid receptor agonist for the treatment of dyslipidemia., 2 (2): [PMID:24900295] [10.1021/ml100251u] |
Source
Source(1):