ID: ALA5286685
Chembl Id: CHEMBL5286685
Max Phase: Preclinical
Molecular Formula: C13H10N2O5S
Molecular Weight: 306.30
Associated Items:
Canonical SMILES: O=C(O)c1ccnc(C(=O)NS(=O)(=O)c2ccccc2)c1
Standard InChI: InChI=1S/C13H10N2O5S/c16-12(11-8-9(13(17)18)6-7-14-11)15-21(19,20)10-4-2-1-3-5-10/h1-8H,(H,15,16)(H,17,18)
Standard InChI Key: JQDWPQLTUCCHOR-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 306.30 | Molecular Weight (Monoisotopic): 306.0310 | AlogP: 0.90 | #Rotatable Bonds: 4 |
| Polar Surface Area: 113.43 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.41 | CX Basic pKa: 0.16 | CX LogP: 1.25 | CX LogD: -3.04 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.87 | Np Likeness Score: -1.04 |
| 1. Perry GS, Das M, Woon ECY.. (2021) Inhibition of AlkB Nucleic Acid Demethylases: Promising New Epigenetic Targets., 64 (23.0): [PMID:34792334] [10.1021/acs.jmedchem.1c01694] |
Source(1):
