ID: ALA4292194
Chembl Id: CHEMBL4292194
PubChem CID: 8841850
Max Phase: Preclinical
Molecular Formula: C17H15F3N2O3S
Molecular Weight: 384.38
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C1CCCN1c1cccc(NS(=O)(=O)c2cccc(C(F)(F)F)c2)c1
Standard InChI: InChI=1S/C17H15F3N2O3S/c18-17(19,20)12-4-1-7-15(10-12)26(24,25)21-13-5-2-6-14(11-13)22-9-3-8-16(22)23/h1-2,4-7,10-11,21H,3,8-9H2
Standard InChI Key: KLBNYFPFEIOVHI-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 384.38 | Molecular Weight (Monoisotopic): 384.0755 | AlogP: 3.63 | #Rotatable Bonds: 4 |
| Polar Surface Area: 66.48 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 7.66 | CX Basic pKa: ┄ | CX LogP: 2.67 | CX LogD: 2.50 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.88 | Np Likeness Score: -2.16 |
| 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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