| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4115179
Max Phase: Preclinical
Molecular Formula: C17H17FN6O2S
Molecular Weight: 388.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(C(=O)N2CCn3c(-c4nc(C)ns4)nnc3[C@H]2C)ccc1F
Standard InChI: InChI=1S/C17H17FN6O2S/c1-9-14-20-21-15(16-19-10(2)22-27-16)24(14)7-6-23(9)17(25)11-4-5-12(18)13(8-11)26-3/h4-5,8-9H,6-7H2,1-3H3/t9-/m1/s1
Standard InChI Key: DQMSMVVVIQFBKB-SECBINFHSA-N
Associated Targets(Human)
Neurokinin 3 receptor 1696 Activities
Neurokinin 1 receptor 6273 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Neurokinin 2 receptor 3341 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 |
|---|
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: 388.43 | Molecular Weight (Monoisotopic): 388.1118 | AlogP: 2.47 | #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: 1.58 | CX LogD: 1.58 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.69 | Np Likeness Score: -1.82 |
References
| 1. (2016) Substituted [1,2,4]triazolo[4,3-a]pyrazines as selective NK-3 receptor antagonists, |
Source
Source(1):