ID: ALA4290657
Chembl Id: CHEMBL4290657
Cas Number: 1209922-31-5
PubChem CID: 45514581
Max Phase: Preclinical
Molecular Formula: C18H12F3N5S
Molecular Weight: 387.39
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: FC(F)(F)c1cccc(CSc2nnc3ccc(-c4ccccn4)nn23)c1
Standard InChI: InChI=1S/C18H12F3N5S/c19-18(20,21)13-5-3-4-12(10-13)11-27-17-24-23-16-8-7-15(25-26(16)17)14-6-1-2-9-22-14/h1-10H,11H2
Standard InChI Key: VPFSSGHTCZIVGW-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: 387.39 | Molecular Weight (Monoisotopic): 387.0766 | AlogP: 4.50 | #Rotatable Bonds: 4 |
| Polar Surface Area: 55.97 | Molecular Species: NEUTRAL | HBA: 6 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 2.64 | CX LogP: 4.70 | CX LogD: 4.70 |
| Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.48 | Np Likeness Score: -2.64 |
| 1. Kalash L, Cresser-Brown J, Habchi J, Morgan C, Miller DJ, Glen RC, Allemann RK, Bender A.. (2018) Structure-based design of allosteric calpain-1 inhibitors populating a novel bioactivity space., 157 [PMID:30195237] [10.1016/j.ejmech.2018.08.049] |
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