| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2018796
Max Phase: Preclinical
Molecular Formula: C11H12N2O4S
Molecular Weight: 268.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1c2cccnc2S[C@@H]2[C@H](O)[C@H](O)[C@H](O)CN12
Standard InChI: InChI=1S/C11H12N2O4S/c14-6-4-13-10(17)5-2-1-3-12-9(5)18-11(13)8(16)7(6)15/h1-3,6-8,11,14-16H,4H2/t6-,7-,8-,11-/m1/s1
Standard InChI Key: LJGUVDUHFUMXES-KCGFPETGSA-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: 268.29 | Molecular Weight (Monoisotopic): 268.0518 | AlogP: -0.95 | #Rotatable Bonds: 0 |
| Polar Surface Area: 93.89 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.77 | CX Basic pKa: 1.99 | CX LogP: -1.02 | CX LogD: -1.02 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.56 | Np Likeness Score: 0.15 |
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):