ID: ALA207481
Chembl Id: CHEMBL207481
PubChem CID: 44410017
Max Phase: Preclinical
Molecular Formula: C29H40N4O7S
Molecular Weight: 588.73
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CN(C)c1ccc(-c2cnc(-c3ccc(S(=O)(=O)NCCCCCCN4C[C@H](O)[C@@H](O)[C@H](O)[C@H]4CO)cc3)o2)cc1
Standard InChI: InChI=1S/C29H40N4O7S/c1-32(2)22-11-7-20(8-12-22)26-17-30-29(40-26)21-9-13-23(14-10-21)41(38,39)31-15-5-3-4-6-16-33-18-25(35)28(37)27(36)24(33)19-34/h7-14,17,24-25,27-28,31,34-37H,3-6,15-16,18-19H2,1-2H3/t24-,25+,27-,28-/m1/s1
Standard InChI Key: BJVMPACLHYCMPW-QEFMBMMRSA-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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 588.73 | Molecular Weight (Monoisotopic): 588.2618 | AlogP: 1.67 | #Rotatable Bonds: 13 |
| Polar Surface Area: 159.60 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 5 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 9.83 | CX Basic pKa: 8.35 | CX LogP: 1.09 | CX LogD: 0.23 |
| Aromatic Rings: 3 | Heavy Atoms: 41 | QED Weighted: 0.19 | Np Likeness Score: -0.51 |
| 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] |
| 2. 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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