| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3212178
Max Phase: Preclinical
Molecular Formula: C14H14BrN3O4S
Molecular Weight: 400.25
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CS(=O)(=O)N(CC(=O)N/N=C/c1ccco1)c1ccccc1Br
Standard InChI: InChI=1S/C14H14BrN3O4S/c1-23(20,21)18(13-7-3-2-6-12(13)15)10-14(19)17-16-9-11-5-4-8-22-11/h2-9H,10H2,1H3,(H,17,19)/b16-9+
Standard InChI Key: KOOUFAJRCMHDMO-CXUHLZMHSA-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: 400.25 | Molecular Weight (Monoisotopic): 398.9888 | AlogP: 1.96 | #Rotatable Bonds: 6 |
| Polar Surface Area: 91.98 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.51 | CX Basic pKa: | CX LogP: 1.21 | CX LogD: 1.21 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.59 | Np Likeness Score: -2.27 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):