ID: ALA3988669
Chembl Id: CHEMBL3988669
PubChem CID: 134158074
Max Phase: Preclinical
Molecular Formula: C11H12N4O4S2
Molecular Weight: 328.38
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: NS(=O)(=O)c1cccc(Nc2ncccc2S(N)(=O)=O)c1
Standard InChI: InChI=1S/C11H12N4O4S2/c12-20(16,17)9-4-1-3-8(7-9)15-11-10(21(13,18)19)5-2-6-14-11/h1-7H,(H,14,15)(H2,12,16,17)(H2,13,18,19)
Standard InChI Key: RUHVXMJKOXNJEM-UHFFFAOYSA-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: 328.38 | Molecular Weight (Monoisotopic): 328.0300 | AlogP: 0.12 | #Rotatable Bonds: 4 |
| Polar Surface Area: 145.24 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.57 | CX Basic pKa: 1.02 | CX LogP: 0.00 | CX LogD: 0.00 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.73 | Np Likeness Score: -1.87 |
| 1. University of Dundee. (2021) University of Dundee, Small-Polar-MMV Screening Library, [10.6019/CHEMBL3988442] |
Source(1):
