ID: ALA3792845
Chembl Id: CHEMBL3792845
PubChem CID: 122483606
Max Phase: Preclinical
Molecular Formula: C16H12N2O3
Molecular Weight: 280.28
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: NC(=O)c1cccc(-c2ccc3c(c2)CC(=O)NC3=O)c1
Standard InChI: InChI=1S/C16H12N2O3/c17-15(20)11-3-1-2-9(6-11)10-4-5-13-12(7-10)8-14(19)18-16(13)21/h1-7H,8H2,(H2,17,20)(H,18,19,21)
Standard InChI Key: ADYGKNUDWXDWFP-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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 280.28 | Molecular Weight (Monoisotopic): 280.0848 | AlogP: 1.26 | #Rotatable Bonds: 2 |
| Polar Surface Area: 89.26 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 7.93 | CX Basic pKa: ┄ | CX LogP: 1.17 | CX LogD: 1.05 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.81 | Np Likeness Score: -0.58 |
| 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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