ID: ALA3699083
Chembl Id: CHEMBL3699083
PubChem CID: 71506985
Max Phase: Preclinical
Molecular Formula: C10H16N2O5S
Molecular Weight: 276.31
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(=O)N[C@H]1CS(=O)(=O)[C@H]2[C@@H]1[C@H](N)C[C@@H]2C(=O)O
Standard InChI: InChI=1S/C10H16N2O5S/c1-4(13)12-7-3-18(16,17)9-5(10(14)15)2-6(11)8(7)9/h5-9H,2-3,11H2,1H3,(H,12,13)(H,14,15)/t5-,6+,7-,8+,9+/m0/s1
Standard InChI Key: IBCVERVXGHCWBJ-KVEIKIFDSA-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: 276.31 | Molecular Weight (Monoisotopic): 276.0780 | AlogP: -1.66 | #Rotatable Bonds: 2 |
| Polar Surface Area: 126.56 | Molecular Species: ZWITTERION | HBA: 5 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.46 | CX Basic pKa: 9.20 | CX LogP: -5.04 | CX LogD: -5.04 |
| Aromatic Rings: ┄ | Heavy Atoms: 18 | QED Weighted: 0.55 | Np Likeness Score: 0.17 |
| 1. (2014) Synthesis of bicyclic compounds and method for their use as therapeutic agents, |
Source(1):
