ID: ALA4280881
Chembl Id: CHEMBL4280881
PubChem CID: 40234247
Max Phase: Preclinical
Molecular Formula: C20H21F3N2O4S
Molecular Weight: 442.46
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(NC1CCC(O)CC1)c1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1
Standard InChI: InChI=1S/C20H21F3N2O4S/c21-20(22,23)14-2-1-3-16(12-14)25-30(28,29)18-10-4-13(5-11-18)19(27)24-15-6-8-17(26)9-7-15/h1-5,10-12,15,17,25-26H,6-9H2,(H,24,27)
Standard InChI Key: VRGNUDDQYHTDIH-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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 442.46 | Molecular Weight (Monoisotopic): 442.1174 | AlogP: 3.54 | #Rotatable Bonds: 5 |
| Polar Surface Area: 95.50 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 7.55 | CX Basic pKa: ┄ | CX LogP: 2.83 | CX LogD: 2.63 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.66 | Np Likeness Score: -1.46 |
| 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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