ID: ALA3989018
Chembl Id: CHEMBL3989018
PubChem CID: 134158344
Max Phase: Preclinical
Molecular Formula: C12H12N4O3S
Molecular Weight: 292.32
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: NC(=O)c1cccnc1Nc1cccc(S(N)(=O)=O)c1
Standard InChI: InChI=1S/C12H12N4O3S/c13-11(17)10-5-2-6-15-12(10)16-8-3-1-4-9(7-8)20(14,18)19/h1-7H,(H2,13,17)(H,15,16)(H2,14,18,19)
Standard InChI Key: XNAWWIZVRZNMGV-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: 292.32 | Molecular Weight (Monoisotopic): 292.0630 | AlogP: 0.57 | #Rotatable Bonds: 4 |
| Polar Surface Area: 128.17 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 10.25 | CX Basic pKa: 3.84 | CX LogP: 1.55 | CX LogD: 1.55 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.76 | Np Likeness Score: -1.96 |
| 1. University of Dundee. (2021) University of Dundee, Small-Polar-MMV Screening Library, [10.6019/CHEMBL3988442] |
Source(1):
