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ID: ALA1224070
Max Phase: Preclinical
Molecular Formula: C16H14ClN3O3
Molecular Weight: 331.76
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=c1[nH]c(OCCCOc2ccccc2Cl)nc2ncccc12
Standard InChI: InChI=1S/C16H14ClN3O3/c17-12-6-1-2-7-13(12)22-9-4-10-23-16-19-14-11(15(21)20-16)5-3-8-18-14/h1-3,5-8H,4,9-10H2,(H,18,19,20,21)
Standard InChI Key: JAETYFQMGNCXCJ-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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Liver microsomes (16955 Activities)
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Associated Targets(non-human)
Hcar2 Hydroxycarboxylic acid receptor 2 (55 Activities)
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Liver microsomes (8692 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: 331.76 | Molecular Weight (Monoisotopic): 331.0724 | AlogP: 2.82 | #Rotatable Bonds: 6 |
| Polar Surface Area: 77.10 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.13 | CX Basic pKa: 0.54 | CX LogP: 3.04 | CX LogD: 2.98 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.70 | Np Likeness Score: -0.94 |
References
| 1. Peters JU, Kühne H, Dehmlow H, Grether U, Conte A, Hainzl D, Hertel C, Kratochwil NA, Otteneder M, Narquizian R, Panousis CG, Ricklin F, Röver S.. (2010) Pyrido pyrimidinones as selective agonists of the high affinity niacin receptor GPR109A: optimization of in vitro activity., 20 (18): [PMID:20724150] [10.1016/j.bmcl.2010.07.108] |
Source
Source(1):