| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3771185
Max Phase: Preclinical
Molecular Formula: C22H33N3O5S
Molecular Weight: 451.59
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(C)c1cccc2c(S(=O)(=O)NCCCC[C@H]3NC[C@@H](O)[C@@H](O)[C@H]3CO)cccc12
Standard InChI: InChI=1S/C22H33N3O5S/c1-25(2)19-10-5-8-16-15(19)7-6-11-21(16)31(29,30)24-12-4-3-9-18-17(14-26)22(28)20(27)13-23-18/h5-8,10-11,17-18,20,22-24,26-28H,3-4,9,12-14H2,1-2H3/t17-,18+,20+,22-/m0/s1
Standard InChI Key: LUNDTHLWFREZBS-IKLNAOFOSA-N
Associated Targets(Human)
Beta-galactosidase 339 Activities
Alpha-galactosidase A 5444 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Associated Targets(non-human)
Beta-galactosidase 500 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Beta-galactosidase 1278 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 451.59 | Molecular Weight (Monoisotopic): 451.2141 | AlogP: 0.66 | #Rotatable Bonds: 9 |
| Polar Surface Area: 122.13 | Molecular Species: BASE | HBA: 7 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.97 | CX Basic pKa: 9.02 | CX LogP: 0.17 | CX LogD: -1.13 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.36 | Np Likeness Score: 0.01 |
References
| 1. Thonhofer M, Weber P, Santana AG, Fischer R, Pabst BM, Paschke E, Schalli M, Stütz AE, Tschernutter M, Windischhofer W, Withers SG.. (2016) Synthesis of C-5a-chain extended derivatives of 4-epi-isofagomine: Powerful β-galactosidase inhibitors and low concentration activators of GM1-gangliosidosis-related human lysosomal β-galactosidase., 26 (5): [PMID:26838810] [10.1016/j.bmcl.2016.01.059] |
Source
Source(1):