ID: ALA3289679
Chembl Id: CHEMBL3289679
PubChem CID: 86298574
Max Phase: Preclinical
Molecular Formula: C18H25N3O5S
Molecular Weight: 395.48
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CN(C)c1cccc2c(S(=O)(=O)NC[C@H]3NC[C@@H](O)[C@H](O)[C@H]3O)cccc12
Standard InChI: InChI=1S/C18H25N3O5S/c1-21(2)14-7-3-6-12-11(14)5-4-8-16(12)27(25,26)20-9-13-17(23)18(24)15(22)10-19-13/h3-8,13,15,17-20,22-24H,9-10H2,1-2H3/t13-,15-,17+,18+/m1/s1
Standard InChI Key: BIZLZAFYXUTUMV-WCZJQEMASA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 395.48 | Molecular Weight (Monoisotopic): 395.1515 | AlogP: -0.76 | #Rotatable Bonds: 5 |
| Polar Surface Area: 122.13 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 5 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.91 | CX Basic pKa: 7.40 | CX LogP: -0.47 | CX LogD: -0.77 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.45 | Np Likeness Score: -0.25 |
| 1. Zoidl M, Müller B, Torvisco A, Tysoe C, Benazza M, Siriwardena A, Withers SG, Wrodnigg TM.. (2014) Concise synthesis of C-1-cyano-iminosugars via a new Staudinger/aza Wittig/Strecker multicomponent reaction strategy., 24 (12): [PMID:24803362] [10.1016/j.bmcl.2014.03.069] |
Source(1):
