ID: ALA3616593
Chembl Id: CHEMBL3616593
PubChem CID: 122189582
Max Phase: Preclinical
Molecular Formula: C9H19NO9S
Molecular Weight: 317.32
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=S(=O)(O)O[C@@H](CO)[C@@H](O)CN1C[C@@H](O)[C@H](O)[C@H]1CO
Standard InChI: InChI=1S/C9H19NO9S/c11-3-5-9(15)7(14)2-10(5)1-6(13)8(4-12)19-20(16,17)18/h5-9,11-15H,1-4H2,(H,16,17,18)/t5-,6+,7-,8+,9-/m1/s1
Standard InChI Key: GQJNTGWORHHLED-QKCLAQEOSA-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 |
|---|
| Molecular Weight: 317.32 | Molecular Weight (Monoisotopic): 317.0781 | AlogP: -4.07 | #Rotatable Bonds: 7 |
| Polar Surface Area: 167.99 | Molecular Species: ACID | HBA: 9 | HBD: 6 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: -1.80 | CX Basic pKa: 7.05 | CX LogP: -5.25 | CX LogD: -5.65 |
| Aromatic Rings: 0 | Heavy Atoms: 20 | QED Weighted: 0.25 | Np Likeness Score: 1.94 |
| 1. Al-Asri J, Fazekas E, Lehoczki G, Perdih A, Görick C, Melzig MF, Gyémánt G, Wolber G, Mortier J.. (2015) From carbohydrates to drug-like fragments: Rational development of novel α-amylase inhibitors., 23 (20): [PMID:26395057] [10.1016/j.bmc.2015.09.007] |
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