| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4114258
Max Phase: Preclinical
Molecular Formula: C17H18N6O2S
Molecular Weight: 370.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cccc(C(=O)N2CCn3c(-c4nc(C)ns4)nnc3[C@H]2C)c1
Standard InChI: InChI=1S/C17H18N6O2S/c1-10-14-19-20-15(16-18-11(2)21-26-16)23(14)8-7-22(10)17(24)12-5-4-6-13(9-12)25-3/h4-6,9-10H,7-8H2,1-3H3/t10-/m1/s1
Standard InChI Key: YKIGSSIUJRGFEY-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
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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: 370.44 | Molecular Weight (Monoisotopic): 370.1212 | AlogP: 2.33 | #Rotatable Bonds: 3 |
| Polar Surface Area: 86.03 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.87 | CX LogP: 1.43 | CX LogD: 1.43 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.70 | Np Likeness Score: -1.65 |
References
| 1. (2016) Substituted [1,2,4]triazolo[4,3-a]pyrazines as selective NK-3 receptor antagonists, |
Source
Source(1):