| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4113569
Max Phase: Preclinical
Molecular Formula: C17H14F4N6O2
Molecular Weight: 410.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@@H]1c2nnc(-c3nc(CC(F)(F)F)no3)n2CCN1C(=O)c1ccc(F)cc1
Standard InChI: InChI=1S/C17H14F4N6O2/c1-9-13-23-24-14(15-22-12(25-29-15)8-17(19,20)21)27(13)7-6-26(9)16(28)10-2-4-11(18)5-3-10/h2-5,9H,6-8H2,1H3/t9-/m1/s1
Standard InChI Key: BGZYIPYUGYCEIV-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: 410.33 | Molecular Weight (Monoisotopic): 410.1114 | AlogP: 2.79 | #Rotatable Bonds: 3 |
| Polar Surface Area: 89.94 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.36 | CX LogP: 2.42 | CX LogD: 2.42 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.62 | Np Likeness Score: -1.79 |
References
| 1. (2016) Substituted [1,2,4]triazolo[4,3-a]pyrazines as selective NK-3 receptor antagonists, |
Source
Source(1):