| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4113741
Max Phase: Preclinical
Molecular Formula: C17H17FN6OS
Molecular Weight: 372.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCc1nsc(-c2nnc3n2CCN(C(=O)c2ccc(F)cc2)[C@@H]3C)n1
Standard InChI: InChI=1S/C17H17FN6OS/c1-3-13-19-16(26-22-13)15-21-20-14-10(2)23(8-9-24(14)15)17(25)11-4-6-12(18)7-5-11/h4-7,10H,3,8-9H2,1-2H3/t10-/m1/s1
Standard InChI Key: UOMUYZXEONWAOD-SNVBAGLBSA-N
Associated Targets(Human)
Neurokinin 3 receptor 1696 Activities
Neurokinin 1 receptor 6273 Activities
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Neurokinin 2 receptor 3341 Activities
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HERG 29587 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 372.43 | Molecular Weight (Monoisotopic): 372.1169 | AlogP: 2.72 | #Rotatable Bonds: 3 |
| Polar Surface Area: 76.80 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.82 | CX LogP: 2.42 | CX LogD: 2.42 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.71 | Np Likeness Score: -1.90 |
References
| 1. (2016) Substituted [1,2,4]triazolo[4,3-a]pyrazines as selective NK-3 receptor antagonists, |
Source
Source(1):