ID: ALA208677
Chembl Id: CHEMBL208677
PubChem CID: 44410021
Max Phase: Preclinical
Molecular Formula: C26H40N4O7S
Molecular Weight: 552.69
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CN(C)c1cccc2c(S(=O)(=O)NCCNC(=O)CCCCCN3C[C@H](O)[C@@H](O)[C@H](O)[C@H]3CO)cccc12
Standard InChI: InChI=1S/C26H40N4O7S/c1-29(2)20-10-6-9-19-18(20)8-7-11-23(19)38(36,37)28-14-13-27-24(33)12-4-3-5-15-30-16-22(32)26(35)25(34)21(30)17-31/h6-11,21-22,25-26,28,31-32,34-35H,3-5,12-17H2,1-2H3,(H,27,33)/t21-,22+,25-,26-/m1/s1
Standard InChI Key: JDOSPTGVHAVBLK-USXZWKKNSA-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: 552.69 | Molecular Weight (Monoisotopic): 552.2618 | AlogP: -0.38 | #Rotatable Bonds: 13 |
| Polar Surface Area: 162.67 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 6 |
| #RO5 Violations: 2 | HBA (Lipinski): 11 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 9.91 | CX Basic pKa: 8.38 | CX LogP: -0.61 | CX LogD: -1.50 |
| Aromatic Rings: 2 | Heavy Atoms: 38 | QED Weighted: 0.18 | Np Likeness Score: -0.43 |
| 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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