ID: ALA1235458
Chembl Id: CHEMBL1235458
Cas Number: 2788-56-9
PubChem CID: 656902
Max Phase: Preclinical
Molecular Formula: C12H15NO7S
Molecular Weight: 317.32
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=[N+]([O-])c1ccc(S[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
Standard InChI: InChI=1S/C12H15NO7S/c14-5-8-9(15)10(16)11(17)12(20-8)21-7-3-1-6(2-4-7)13(18)19/h1-4,8-12,14-17H,5H2/t8-,9-,10+,11-,12+/m1/s1
Standard InChI Key: IXFOBQXJWRLXMD-ZIQFBCGOSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 317.32 | Molecular Weight (Monoisotopic): 317.0569 | AlogP: -0.51 | #Rotatable Bonds: 4 |
| Polar Surface Area: 133.29 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 4 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.46 | CX Basic pKa: ┄ | CX LogP: -0.26 | CX LogD: -0.26 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.43 | Np Likeness Score: 0.15 |
| 1. (2015) Bitter taste receptors, |
Source(1):
