ID: ALA1277608
Chembl Id: CHEMBL1277608
PubChem CID: 52947985
Max Phase: Preclinical
Molecular Formula: C16H11ClN4O
Molecular Weight: 310.74
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(Nc1cccnc1)c1cncc(-c2ccc(Cl)cc2)n1
Standard InChI: InChI=1S/C16H11ClN4O/c17-12-5-3-11(4-6-12)14-9-19-10-15(21-14)16(22)20-13-2-1-7-18-8-13/h1-10H,(H,20,22)
Standard InChI Key: JJSHHDVJICWJAP-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 310.74 | Molecular Weight (Monoisotopic): 310.0621 | AlogP: 3.44 | #Rotatable Bonds: 3 |
| Polar Surface Area: 67.77 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 4.36 | CX LogP: 2.44 | CX LogD: 2.43 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.80 | Np Likeness Score: -1.89 |
| 1. Scanio MJ, Shi L, Drizin I, Gregg RJ, Atkinson RN, Thomas JB, Johnson MS, Chapman ML, Liu D, Krambis MJ, Liu Y, Shieh CC, Zhang X, Simler GH, Joshi S, Honore P, Marsh KC, Knox A, Werness S, Antonio B, Krafte DS, Jarvis MF, Faltynek CR, Marron BE, Kort ME.. (2010) Discovery and biological evaluation of potent, selective, orally bioavailable, pyrazine-based blockers of the Na(v)1.8 sodium channel with efficacy in a model of neuropathic pain., 18 (22): [PMID:20965738] [10.1016/j.bmc.2010.09.057] |
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