ID: ALA205510
Chembl Id: CHEMBL205510
PubChem CID: 11956355
Max Phase: Preclinical
Molecular Formula: C24H37N3O6S
Molecular Weight: 495.64
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CN(C)c1cccc2c(S(=O)(=O)NCCCCCCN3C[C@H](O)[C@@H](O)[C@H](O)[C@H]3CO)cccc12
Standard InChI: InChI=1S/C24H37N3O6S/c1-26(2)19-11-7-10-18-17(19)9-8-12-22(18)34(32,33)25-13-5-3-4-6-14-27-15-21(29)24(31)23(30)20(27)16-28/h7-12,20-21,23-25,28-31H,3-6,13-16H2,1-2H3/t20-,21+,23-,24-/m1/s1
Standard InChI Key: ZGRFZJIZQMHGFV-CBJLPSGESA-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: 495.64 | Molecular Weight (Monoisotopic): 495.2403 | AlogP: 0.50 | #Rotatable Bonds: 11 |
| Polar Surface Area: 133.57 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 5 |
| #RO5 Violations: ┄ | HBA (Lipinski): 9 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.93 | CX Basic pKa: 8.35 | CX LogP: 0.56 | CX LogD: -0.32 |
| Aromatic Rings: 2 | Heavy Atoms: 34 | QED Weighted: 0.28 | Np Likeness Score: -0.31 |
| 1. Greimel P, Häusler H, Lundt I, Rupitz K, Stütz AE, Tarling CA, Withers SG, Wrodnigg TM.. (2006) Fluorescent glycosidase inhibiting 1,5-dideoxy-1,5-iminoalditols., 16 (8): [PMID:16481162] [10.1016/j.bmcl.2006.01.095] |
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