ID: ALA4288775
Chembl Id: CHEMBL4288775
PubChem CID: 53024664
Max Phase: Preclinical
Molecular Formula: C18H20FN3O4S
Molecular Weight: 393.44
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(O)c1cc(NS(=O)(=O)c2ccc(F)cc2)cnc1N1CCCCCC1
Standard InChI: InChI=1S/C18H20FN3O4S/c19-13-5-7-15(8-6-13)27(25,26)21-14-11-16(18(23)24)17(20-12-14)22-9-3-1-2-4-10-22/h5-8,11-12,21H,1-4,9-10H2,(H,23,24)
Standard InChI Key: NVFBKQFIDDPHSR-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: 393.44 | Molecular Weight (Monoisotopic): 393.1159 | AlogP: 3.10 | #Rotatable Bonds: 5 |
| Polar Surface Area: 99.60 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 2.26 | CX Basic pKa: 4.60 | CX LogP: 1.93 | CX LogD: -0.04 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.81 | Np Likeness Score: -1.76 |
| 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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