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ID: ALA2036948
Max Phase: Preclinical
Molecular Formula: C12H14N2O4
Molecular Weight: 250.25
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)CCc1cc(=O)oc2[nH]c(=O)[nH]c(=O)c12
Standard InChI: InChI=1S/C12H14N2O4/c1-6(2)3-4-7-5-8(15)18-11-9(7)10(16)13-12(17)14-11/h5-6H,3-4H2,1-2H3,(H2,13,14,16,17)
Standard InChI Key: XDLZEYWTUFKVLJ-UHFFFAOYSA-N
Associated Targets(Human)
HCAR2 Tclin Hydroxycarboxylic acid receptor 2 (1903 Activities)
HCAR3 Tchem HM74 nicotinic acid GPCR (353 Activities)
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Associated Targets(non-human)
Hcar2 Hydroxycarboxylic acid receptor 2 (55 Activities)
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Hcar2 Hydroxycarboxylic acid receptor 2 (104 Activities)
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Rattus norvegicus (775804 Activities)
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Canis familiaris (36305 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: 250.25 | Molecular Weight (Monoisotopic): 250.0954 | AlogP: 0.76 | #Rotatable Bonds: 3 |
| Polar Surface Area: 95.93 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.51 | CX Basic pKa: | CX LogP: 1.24 | CX LogD: 0.99 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.84 | Np Likeness Score: 0.17 |
References
| 1. Palani A, Rao AU, Chen X, Huang X, Su J, Tang H, Huang Y, Qin J, Xiao D, Degrado S, Sofolarides M, Zhu X, Liu Z, McKittrick B, Zhou W, Aslanian R, Greenlee WJ, Senior M, Cheewatrakoolpong B, Zhang H, Farley C, Cook J, Kurowski S, Li Q, van Heek M, Wang G, Hsieh Y, Li F, Greenfeder S, Chintala M.. (2012) Discovery of SCH 900271, a Potent Nicotinic Acid Receptor Agonist for the Treatment of Dyslipidemia., 3 (1): [PMID:24900372] [10.1021/ml200243g] |
Source
Source(1):