ID: ALA3794489
Chembl Id: CHEMBL3794489
PubChem CID: 122483609
Max Phase: Preclinical
Molecular Formula: C17H15NO4
Molecular Weight: 297.31
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(OC)c(-c2ccc3c(c2)CC(=O)NC3=O)c1
Standard InChI: InChI=1S/C17H15NO4/c1-21-12-4-6-15(22-2)14(9-12)10-3-5-13-11(7-10)8-16(19)18-17(13)20/h3-7,9H,8H2,1-2H3,(H,18,19,20)
Standard InChI Key: CYAPAKNGMHZUSG-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: 297.31 | Molecular Weight (Monoisotopic): 297.1001 | AlogP: 2.18 | #Rotatable Bonds: 3 |
| Polar Surface Area: 64.63 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 7.91 | CX Basic pKa: ┄ | CX LogP: 2.01 | CX LogD: 1.88 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.88 | Np Likeness Score: -0.17 |
| 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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