| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2018790
Max Phase: Preclinical
Molecular Formula: C12H13NO4S
Molecular Weight: 267.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1c2ccccc2S[C@H]2[C@H](O)[C@H](O)[C@H](O)CN12
Standard InChI: InChI=1S/C12H13NO4S/c14-7-5-13-11(17)6-3-1-2-4-8(6)18-12(13)10(16)9(7)15/h1-4,7,9-10,12,14-16H,5H2/t7-,9-,10-,12+/m1/s1
Standard InChI Key: QSTIQBJVDMSSEK-LTGWCKQJSA-N
Associated Targets(non-human)
YAC-1 251 Activities
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: 267.31 | Molecular Weight (Monoisotopic): 267.0565 | AlogP: -0.34 | #Rotatable Bonds: 0 |
| Polar Surface Area: 81.00 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.78 | CX Basic pKa: | CX LogP: -0.40 | CX LogD: -0.40 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.60 | Np Likeness Score: 0.22 |
References
| 1. Li X, Qin Z, Yang T, Zhang H, Wei S, Li C, Chen H, Meng M.. (2012) Synthesis and biological activity of bi/tricyclic azasugars fused thiazolidin-4-one and thiazinan-4-one by microwave-assisted tandem Staudinger/aza-Wittig/cyclization., 22 (8): [PMID:22437112] [10.1016/j.bmcl.2012.02.103] |
Source
Source(1):