ID: ALA3792448
Chembl Id: CHEMBL3792448
PubChem CID: 122483635
Max Phase: Preclinical
Molecular Formula: C16H10F3NO2
Molecular Weight: 305.25
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C1Cc2cc(-c3ccc(C(F)(F)F)cc3)ccc2C(=O)N1
Standard InChI: InChI=1S/C16H10F3NO2/c17-16(18,19)12-4-1-9(2-5-12)10-3-6-13-11(7-10)8-14(21)20-15(13)22/h1-7H,8H2,(H,20,21,22)
Standard InChI Key: JOXPXJPIHMJUBD-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 305.25 | Molecular Weight (Monoisotopic): 305.0664 | AlogP: 3.18 | #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: 7.93 | CX Basic pKa: ┄ | CX LogP: 3.20 | CX LogD: 3.08 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.82 | Np Likeness Score: -0.62 |
| 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] |
Source(1):
