| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4113811
Max Phase: Preclinical
Molecular Formula: C23H21N5O2
Molecular Weight: 399.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1nc(-c2nnc3n2CCN(C(=O)c2ccc(-c4ccccc4)cc2)[C@@H]3C)co1
Standard InChI: InChI=1S/C23H21N5O2/c1-15-21-25-26-22(20-14-30-16(2)24-20)28(21)13-12-27(15)23(29)19-10-8-18(9-11-19)17-6-4-3-5-7-17/h3-11,14-15H,12-13H2,1-2H3/t15-/m1/s1
Standard InChI Key: JOIWVYXIZVYNDJ-OAHLLOKOSA-N
Associated Targets(Human)
Neurokinin 3 receptor 1696 Activities
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: 399.45 | Molecular Weight (Monoisotopic): 399.1695 | AlogP: 4.13 | #Rotatable Bonds: 3 |
| Polar Surface Area: 77.05 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.98 | CX LogP: 2.73 | CX LogD: 2.73 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.52 | Np Likeness Score: -0.99 |
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):