ID: ALA5270896
Chembl Id: CHEMBL5270896
Max Phase: Preclinical
Molecular Formula: C11H7Cl2NO5S2
Molecular Weight: 368.22
Associated Items:
Canonical SMILES: O=C(O)c1ccc(NS(=O)(=O)c2cc(Cl)sc2Cl)cc1O
Standard InChI: InChI=1S/C11H7Cl2NO5S2/c12-9-4-8(10(13)20-9)21(18,19)14-5-1-2-6(11(16)17)7(15)3-5/h1-4,14-15H,(H,16,17)
Standard InChI Key: OBQMKSKMRIIKKJ-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: | 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: 368.22 | Molecular Weight (Monoisotopic): 366.9143 | AlogP: 3.26 | #Rotatable Bonds: 4 |
| Polar Surface Area: 103.70 | Molecular Species: ACID | HBA: 5 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.22 | CX Basic pKa: ┄ | CX LogP: 3.79 | CX LogD: -0.24 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.77 | Np Likeness Score: -1.54 |
| 1. Wang Y, Qu C, Liu T, Wang C.. (2020) PFKFB3 inhibitors as potential anticancer agents: Mechanisms of action, current developments, and structure-activity relationships., 203 [PMID:32679452] [10.1016/j.ejmech.2020.112612] |
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