| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3183061
Max Phase: Preclinical
Molecular Formula: C23H16FN3O5S
Molecular Weight: 465.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(CN1C(=O)S/C(=C\c2cccn2-c2ccc(C(=O)O)cc2)C1=O)Nc1ccc(F)cc1
Standard InChI: InChI=1S/C23H16FN3O5S/c24-15-5-7-16(8-6-15)25-20(28)13-27-21(29)19(33-23(27)32)12-18-2-1-11-26(18)17-9-3-14(4-10-17)22(30)31/h1-12H,13H2,(H,25,28)(H,30,31)/b19-12-
Standard InChI Key: KKJFAXGSYKSEJR-UNOMPAQXSA-N
Associated Targets(Human)
DNA polymerase eta 21678 Activities
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 465.46 | Molecular Weight (Monoisotopic): 465.0795 | AlogP: 3.99 | #Rotatable Bonds: 6 |
| Polar Surface Area: 108.71 | Molecular Species: ACID | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.64 | CX Basic pKa: | CX LogP: 3.67 | CX LogD: 0.98 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.53 | Np Likeness Score: -2.10 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):