ID: ALA3793886
Chembl Id: CHEMBL3793886
PubChem CID: 122483623
Max Phase: Preclinical
Molecular Formula: C21H15NO2
Molecular Weight: 313.36
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C1Cc2cc(-c3cccc(-c4ccccc4)c3)ccc2C(=O)N1
Standard InChI: InChI=1S/C21H15NO2/c23-20-13-18-12-17(9-10-19(18)21(24)22-20)16-8-4-7-15(11-16)14-5-2-1-3-6-14/h1-12H,13H2,(H,22,23,24)
Standard InChI Key: OCOFSYIRLDLKPM-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: 313.36 | Molecular Weight (Monoisotopic): 313.1103 | AlogP: 3.83 | #Rotatable Bonds: 2 |
| 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: 7.93 | CX Basic pKa: ┄ | CX LogP: 3.97 | CX LogD: 3.85 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.73 | Np Likeness Score: -0.30 |
| 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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