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ID: ALA485327
Max Phase: Preclinical
Molecular Formula: C18H17N3O4S
Molecular Weight: 371.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(CCc1cn2c(n1)sc1cc(O)ccc12)NC1=C(C(=O)O)CCC1
Standard InChI: InChI=1S/C18H17N3O4S/c22-11-5-6-14-15(8-11)26-18-19-10(9-21(14)18)4-7-16(23)20-13-3-1-2-12(13)17(24)25/h5-6,8-9,22H,1-4,7H2,(H,20,23)(H,24,25)
Standard InChI Key: KAIWEOYYMCCHAR-UHFFFAOYSA-N
Associated Targets(Human)
Hydroxycarboxylic acid receptor 2 1903 Activities
Cytochrome P450 2C8 1492 Activities
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Cytochrome P450 2C9 32119 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: 371.42 | Molecular Weight (Monoisotopic): 371.0940 | AlogP: 2.83 | #Rotatable Bonds: 5 |
| Polar Surface Area: 103.93 | Molecular Species: ACID | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.87 | CX Basic pKa: 4.79 | CX LogP: -0.30 | CX LogD: -2.02 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.64 | Np Likeness Score: -1.13 |
References
| 1. Shen HC, Ding FX, Deng Q, Wilsie LC, Krsmanovic ML, Taggart AK, Carballo-Jane E, Ren N, Cai TQ, Wu TJ, Wu KK, Cheng K, Chen Q, Wolff MS, Tong X, Holt TG, Waters MG, Hammond ML, Tata JR, Colletti SL.. (2009) Discovery of novel tricyclic full agonists for the G-protein-coupled niacin receptor 109A with minimized flushing in rats., 52 (8): [PMID:19309152] [10.1021/jm900151e] |
Source
Source(1):