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ID: ALA1672639
Max Phase: Preclinical
Molecular Formula: C15H16F2N2O3
Molecular Weight: 310.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1(CCCc2cc(=O)oc3nc(C(F)F)[nH]c(=O)c23)CC1
Standard InChI: InChI=1S/C15H16F2N2O3/c1-15(5-6-15)4-2-3-8-7-9(20)22-14-10(8)13(21)18-12(19-14)11(16)17/h7,11H,2-6H2,1H3,(H,18,19,21)
Standard InChI Key: BRWOJXBDKLPQCT-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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Associated Targets(non-human)
Canis familiaris (36305 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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Rattus norvegicus (775804 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: 310.30 | Molecular Weight (Monoisotopic): 310.1129 | AlogP: 2.94 | #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: 2.28 | CX LogD: 1.35 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.92 | Np Likeness Score: -0.18 |
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):