ID: ALA205592
Chembl Id: CHEMBL205592
PubChem CID: 44410137
Max Phase: Preclinical
Molecular Formula: C24H37N3O5S
Molecular Weight: 479.64
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CN(C)c1cccc2c(S(=O)(=O)NCCCCCCN3C[C@H](CO)[C@@H](O)[C@H](O)C3)cccc12
Standard InChI: InChI=1S/C24H37N3O5S/c1-26(2)21-11-7-10-20-19(21)9-8-12-23(20)33(31,32)25-13-5-3-4-6-14-27-15-18(17-28)24(30)22(29)16-27/h7-12,18,22,24-25,28-30H,3-6,13-17H2,1-2H3/t18-,22-,24-/m1/s1
Standard InChI Key: FPNYWTGAMVGVQB-IHLLOCCUSA-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: 479.64 | Molecular Weight (Monoisotopic): 479.2454 | AlogP: 1.39 | #Rotatable Bonds: 11 |
| Polar Surface Area: 113.34 | Molecular Species: BASE | HBA: 7 | HBD: 4 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.95 | CX Basic pKa: 8.79 | CX LogP: 1.05 | CX LogD: -0.12 |
| Aromatic Rings: 2 | Heavy Atoms: 33 | QED Weighted: 0.36 | Np Likeness Score: -0.71 |
| 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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