ID: ALA3793413
Chembl Id: CHEMBL3793413
PubChem CID: 127028881
Max Phase: Preclinical
Molecular Formula: C16H10N2O2S
Molecular Weight: 294.33
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C1Cc2cc(-c3nc4ccccc4s3)ccc2C(=O)N1
Standard InChI: InChI=1S/C16H10N2O2S/c19-14-8-10-7-9(5-6-11(10)15(20)18-14)16-17-12-3-1-2-4-13(12)21-16/h1-7H,8H2,(H,18,19,20)
Standard InChI Key: RVXITHBREQEZAH-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 294.33 | Molecular Weight (Monoisotopic): 294.0463 | AlogP: 2.78 | #Rotatable Bonds: 1 |
| Polar Surface Area: 59.06 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 7.84 | CX Basic pKa: 1.97 | CX LogP: 2.84 | CX LogD: 2.70 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.70 | Np Likeness Score: -1.43 |
| 1. Kankanala J, Marchand C, Abdelmalak M, Aihara H, Pommier Y, Wang Z.. (2016) Isoquinoline-1,3-diones as Selective Inhibitors of Tyrosyl DNA Phosphodiesterase II (TDP2)., 59 (6): [PMID:26910725] [10.1021/acs.jmedchem.5b01973] |
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