ID: ALA1729272
Chembl Id: CHEMBL1729272
PubChem CID: 46238453
Max Phase: Preclinical
Molecular Formula: C16H16N2O4S2
Molecular Weight: 364.45
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cccc(C)c1NC(=O)C1C(=O)c2sccc2N(C)S1(=O)=O
Standard InChI: InChI=1S/C16H16N2O4S2/c1-9-5-4-6-10(2)12(9)17-16(20)15-13(19)14-11(7-8-23-14)18(3)24(15,21)22/h4-8,15H,1-3H3,(H,17,20)
Standard InChI Key: YPGZJJDHEDVKFE-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: 364.45 | Molecular Weight (Monoisotopic): 364.0551 | AlogP: 2.33 | #Rotatable Bonds: 2 |
| Polar Surface Area: 83.55 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 6.66 | CX Basic pKa: ┄ | CX LogP: 2.65 | CX LogD: 1.84 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.83 | Np Likeness Score: -1.04 |
| 1. PubChem BioAssay data set, |
Source(1):
