| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3189042
Max Phase: Preclinical
Molecular Formula: C22H22N4O4S
Molecular Weight: 438.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(C2=Nn3c(nnc3-c3ccccc3OC)SC2)cc1O[C@H]1CCOC1
Standard InChI: InChI=1S/C22H22N4O4S/c1-27-18-6-4-3-5-16(18)21-23-24-22-26(21)25-17(13-31-22)14-7-8-19(28-2)20(11-14)30-15-9-10-29-12-15/h3-8,11,15H,9-10,12-13H2,1-2H3/t15-/m0/s1
Standard InChI Key: KQYOTSLVCDQZMU-HNNXBMFYSA-N
Associated Targets(Human)
POLK Tbio DNA polymerase kappa (8653 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: 438.51 | Molecular Weight (Monoisotopic): 438.1362 | AlogP: 3.49 | #Rotatable Bonds: 6 |
| Polar Surface Area: 79.99 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.03 | CX LogP: 2.37 | CX LogD: 2.37 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.58 | Np Likeness Score: -0.86 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):