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ID: ALA4115295
Max Phase: Preclinical
Molecular Formula: C16H13F3N6OS
Molecular Weight: 394.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1nsc(-c2nnc3n2CCN(C(=O)c2ccc(F)c(F)c2F)[C@@H]3C)n1
Standard InChI: InChI=1S/C16H13F3N6OS/c1-7-13-21-22-14(15-20-8(2)23-27-15)25(13)6-5-24(7)16(26)9-3-4-10(17)12(19)11(9)18/h3-4,7H,5-6H2,1-2H3/t7-/m1/s1
Standard InChI Key: VKDRGGCFNJISDJ-SSDOTTSWSA-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: 394.38 | Molecular Weight (Monoisotopic): 394.0824 | AlogP: 2.74 | #Rotatable Bonds: 2 |
| Polar Surface Area: 76.80 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.87 | CX LogP: 2.07 | CX LogD: 2.07 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.62 | Np Likeness Score: -1.90 |
References
| 1. (2016) Substituted [1,2,4]triazolo[4,3-a]pyrazines as selective NK-3 receptor antagonists, |
Source
Source(1):