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ID: ALA30739
Max Phase: Preclinical
Molecular Formula: C13H16N2S
Molecular Weight: 232.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1sc(C)c2c1CCCC2c1c[nH]cn1
Standard InChI: InChI=1S/C13H16N2S/c1-8-10-4-3-5-11(12-6-14-7-15-12)13(10)9(2)16-8/h6-7,11H,3-5H2,1-2H3,(H,14,15)
Standard InChI Key: AOQYWVCOSJELMS-UHFFFAOYSA-N
Associated Targets(Human)
Associated Targets(non-human)
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 232.35 | Molecular Weight (Monoisotopic): 232.1034 | AlogP: 3.56 | #Rotatable Bonds: 1 |
| Polar Surface Area: 28.68 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.53 | CX LogP: 3.93 | CX LogD: 3.88 |
| Aromatic Rings: 2 | Heavy Atoms: 16 | QED Weighted: 0.80 | Np Likeness Score: -0.03 |
References
| 1. Ross TM, Jetter MC, McDonnell ME, Boyd RE, Connelly CD, Martinez RP, Lewis MA, Codd EE, Raffa RB, Reitz AB.. (2000) Alpha(2) adrenoceptor agonists as potential analgesic agents. 2. Discovery of 4-(4-imidazo)-1,3-dimethyl-6,7-dihydro-thianaphthene as a high-affinity ligand for the alpha(2D) adrenergic receptor., 43 (7): [PMID:10753480] [10.1021/jm000128r] |
| 2. Ross TM, Jetter MC, McDonnell ME, Boyd RE, Connelly CD, Martinez RP, Lewis MA, Codd EE, Raffa RB, Reitz AB.. (2000) alpha(2) Adrenoceptor agonists as potential analgesic agents. 2. Discovery of 4-(4-Imidazo)-1,3-dimethyl-6,7-dihydrothianaphthene [corrected] as a high-affinity ligand for the alpha(2D) adrenergic receptor., 43 (5): [PMID:10715142] [10.1021/jm990569e] |
