ID: ALA3792897
Chembl Id: CHEMBL3792897
PubChem CID: 122483615
Max Phase: Preclinical
Molecular Formula: C15H9F2NO2
Molecular Weight: 273.24
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C1Cc2cc(-c3ccc(F)cc3F)ccc2C(=O)N1
Standard InChI: InChI=1S/C15H9F2NO2/c16-10-2-4-11(13(17)7-10)8-1-3-12-9(5-8)6-14(19)18-15(12)20/h1-5,7H,6H2,(H,18,19,20)
Standard InChI Key: IIKIVAPUPGBHSI-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: 273.24 | Molecular Weight (Monoisotopic): 273.0601 | AlogP: 2.44 | #Rotatable Bonds: 1 |
| Polar Surface Area: 46.17 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 7.90 | CX Basic pKa: ┄ | CX LogP: 2.61 | CX LogD: 2.48 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.81 | Np Likeness Score: -0.79 |
| 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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