| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4115030
Max Phase: Preclinical
Molecular Formula: C22H22N6OS2
Molecular Weight: 450.59
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@@H]1c2nnc(-c3csc(N(C)C)n3)n2CCN1C(=O)c1ccc(-c2cccs2)cc1
Standard InChI: InChI=1S/C22H22N6OS2/c1-14-19-24-25-20(17-13-31-22(23-17)26(2)3)28(19)11-10-27(14)21(29)16-8-6-15(7-9-16)18-5-4-12-30-18/h4-9,12-14H,10-11H2,1-3H3/t14-/m1/s1
Standard InChI Key: FFFWLCPVZQDKGV-CQSZACIVSA-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 |
|---|
Neurokinin 2 receptor 3341 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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 |
|---|
Properties
| Molecular Weight: 450.59 | Molecular Weight (Monoisotopic): 450.1297 | AlogP: 4.41 | #Rotatable Bonds: 4 |
| Polar Surface Area: 67.15 | 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: 1.45 | CX LogP: 3.90 | CX LogD: 3.90 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.46 | Np Likeness Score: -1.84 |
References
| 1. (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(1):