ID: ALA2103997
Chembl Id: CHEMBL2103997
Cas Number: 130782-54-6
PubChem CID: 71788
Max Phase: Phase
Molecular Formula: C12H13NO3S2
Molecular Weight: 283.37
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: N#Cc1ccc(S[C@@H]2SC[C@@H](O)[C@H](O)[C@H]2O)cc1
Standard InChI: InChI=1S/C12H13NO3S2/c13-5-7-1-3-8(4-2-7)18-12-11(16)10(15)9(14)6-17-12/h1-4,9-12,14-16H,6H2/t9-,10+,11-,12+/m1/s1
Standard InChI Key: LVFZTPIRDLQIGF-KXNHARMFSA-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: Yes | 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: 283.37 | Molecular Weight (Monoisotopic): 283.0337 | AlogP: 0.81 | #Rotatable Bonds: 2 |
| Polar Surface Area: 84.48 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.85 | CX Basic pKa: ┄ | CX LogP: 0.84 | CX LogD: 0.84 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.74 | Np Likeness Score: -0.48 |
| 1. USP Dictionary of USAN and International Names (2010 edition) and USAN registrations 2007-date, |
| 2. Li X, Guo T, Feng Q, Bai T, Wu L, Liu Y, Zheng X, Jia J, Pei J, Wu S, Song Y, Zhang Y.. (2022) Progress of thrombus formation and research on the structure-activity relationship for antithrombotic drugs., 228 [PMID:34902735] [10.1016/j.ejmech.2021.114035] |
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