ID: ALA5277753
Chembl Id: CHEMBL5277753
Max Phase: Preclinical
Molecular Formula: C14H11N3O3S
Molecular Weight: 301.33
Associated Items:
Canonical SMILES: NS(=O)(=O)c1ccc(-c2nc3ccccc3c(=O)[nH]2)cc1
Standard InChI: InChI=1S/C14H11N3O3S/c15-21(19,20)10-7-5-9(6-8-10)13-16-12-4-2-1-3-11(12)14(18)17-13/h1-8H,(H2,15,19,20)(H,16,17,18)
Standard InChI Key: OMUIDCNIRWVPSK-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: 301.33 | Molecular Weight (Monoisotopic): 301.0521 | AlogP: 1.24 | #Rotatable Bonds: 2 |
| Polar Surface Area: 105.91 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 7.95 | CX Basic pKa: 4.03 | CX LogP: 1.23 | CX LogD: 1.14 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.74 | Np Likeness Score: -1.32 |
| 1. Damale MG, Pathan SK, Shinde DB, Patil RH, Arote RB, Sangshetti JN.. (2020) Insights of tankyrases: A novel target for drug discovery., 207 [PMID:32877803] [10.1016/j.ejmech.2020.112712] |
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