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ID: ALA3422018
Max Phase: Preclinical
Molecular Formula: C20H18N6OS2
Molecular Weight: 422.54
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1nsc(-c2nnc3n2CCN(C(=O)c2ccc(-c4cccs4)cc2)[C@@H]3C)n1
Standard InChI: InChI=1S/C20H18N6OS2/c1-12-17-22-23-18(19-21-13(2)24-29-19)26(17)10-9-25(12)20(27)15-7-5-14(6-8-15)16-4-3-11-28-16/h3-8,11-12H,9-10H2,1-2H3/t12-/m1/s1
Standard InChI Key: DHRKQJQSMYHSPN-GFCCVEGCSA-N
Associated Targets(Human)
Neurokinin 3 receptor 1696 Activities
Cytochrome P450 3A4 53859 Activities
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Cytochrome P450 2D6 33882 Activities
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Cytochrome P450 2C9 32119 Activities
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Cytochrome P450 2C19 29246 Activities
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Cytochrome P450 1A2 26471 Activities
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HERG 29587 Activities
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Neurokinin 1 receptor 6273 Activities
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Neurokinin 2 receptor 3341 Activities
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Metastin receptor 613 Activities
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Kappa opioid receptor 16155 Activities
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Gonadotropin-releasing hormone receptor 3398 Activities
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Neuropeptide FF receptor 1 514 Activities
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Caco-2 12174 Activities
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Associated Targets(non-human)
NK-3 receptor 9 Activities
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Neurokinin 3 receptor 158 Activities
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Plasma 10718 Activities
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Rattus norvegicus 775804 Activities
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Brain 4256 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: 422.54 | Molecular Weight (Monoisotopic): 422.0984 | AlogP: 4.05 | #Rotatable Bonds: 3 |
| Polar Surface Area: 76.80 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.87 | CX LogP: 2.92 | CX LogD: 2.92 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.50 | Np Likeness Score: -1.82 |
References
| 1. Hoveyda HR, Fraser GL, Roy MO, Dutheuil G, Batt F, El Bousmaqui M, Korac J, Lenoir F, Lapin A, Noël S, Blanc S.. (2015) Discovery and optimization of novel antagonists to the human neurokinin-3 receptor for the treatment of sex-hormone disorders (Part I)., 58 (7): [PMID:25738882] [10.1021/jm5017413] |
| 2. Hoveyda HR, Fraser GL, Dutheuil G, El Bousmaqui M, Korac J, Lenoir F, Lapin A, Noël S.. (2015) Optimization of Novel Antagonists to the Neurokinin-3 Receptor for the Treatment of Sex-Hormone Disorders (Part II)., 6 (7): [PMID:26191358] [10.1021/acsmedchemlett.5b00117] |
| 3. (2016) Chiral N-acyl-5,6,7(8-substituted)-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazines as selective NK-3 receptor antagonists, pharmaceutical composition, methods for use in NK-3 receptor mediated disorders and chiral synthesis thereof, |
Source
Source(2):