ID: ALA4587225
Chembl Id: CHEMBL4587225
PubChem CID: 155566454
Max Phase: Preclinical
Molecular Formula: C12H14F3N3O2
Molecular Weight: 289.26
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CO[C@H](C)[C@H](N)c1nc2cc(OC(F)(F)F)ccc2[nH]1
Standard InChI: InChI=1S/C12H14F3N3O2/c1-6(19-2)10(16)11-17-8-4-3-7(5-9(8)18-11)20-12(13,14)15/h3-6,10H,16H2,1-2H3,(H,17,18)/t6-,10+/m1/s1
Standard InChI Key: PLOJXKATHCNPCD-LDWIPMOCSA-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: Unknown | 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: 289.26 | Molecular Weight (Monoisotopic): 289.1038 | AlogP: 2.50 | #Rotatable Bonds: 4 |
| Polar Surface Area: 73.16 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 11.47 | CX Basic pKa: 7.57 | CX LogP: 2.47 | CX LogD: 2.08 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.91 | Np Likeness Score: -0.94 |
| 1. Brown AD, Bagal SK, Blackwell P, Blakemore DC, Brown B, Bungay PJ, Corless M, Crawforth J, Fengas D, Fenwick DR, Gray V, Kemp M, Klute W, Malet Sanz L, Miller D, Murata Y, Payne CE, Skerratt S, Stevens EB, Warmus JS.. (2019) The discovery and optimization of benzimidazoles as selective NaV1.8 blockers for the treatment of pain., 27 (1): [PMID:30538065] [10.1016/j.bmc.2018.12.002] |
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