ID: ALA3793425
Chembl Id: CHEMBL3793425
PubChem CID: 122483629
Max Phase: Preclinical
Molecular Formula: C16H11NO4
Molecular Weight: 281.27
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C1Cc2cc(-c3cccc(C(=O)O)c3)ccc2C(=O)N1
Standard InChI: InChI=1S/C16H11NO4/c18-14-8-12-7-10(4-5-13(12)15(19)17-14)9-2-1-3-11(6-9)16(20)21/h1-7H,8H2,(H,20,21)(H,17,18,19)
Standard InChI Key: MBRXHHZXVICGKJ-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: 281.27 | Molecular Weight (Monoisotopic): 281.0688 | AlogP: 1.86 | #Rotatable Bonds: 2 |
| Polar Surface Area: 83.47 | Molecular Species: ACID | HBA: 3 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 4.00 | CX Basic pKa: ┄ | CX LogP: 1.98 | CX LogD: -1.30 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.82 | Np Likeness Score: -0.25 |
| 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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