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ID: ALA4114218
Max Phase: Preclinical
Molecular Formula: C22H19N5O2S
Molecular Weight: 417.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@@H]1c2nnc(-c3cccc(O)n3)n2CCN1C(=O)c1ccc(-c2cccs2)cc1
Standard InChI: InChI=1S/C22H19N5O2S/c1-14-20-24-25-21(17-4-2-6-19(28)23-17)27(20)12-11-26(14)22(29)16-9-7-15(8-10-16)18-5-3-13-30-18/h2-10,13-14H,11-12H2,1H3,(H,23,28)/t14-/m1/s1
Standard InChI Key: JSJMFCNSTAYAHE-CQSZACIVSA-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: 417.49 | Molecular Weight (Monoisotopic): 417.1259 | AlogP: 3.99 | #Rotatable Bonds: 3 |
| Polar Surface Area: 84.14 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.33 | CX Basic pKa: 1.15 | CX LogP: 3.52 | CX LogD: 3.52 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.54 | Np Likeness Score: -1.53 |
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):