| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3392623
Max Phase: Preclinical
Molecular Formula: C17H15F2N5O3S
Molecular Weight: 407.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NS(=O)(=O)c1ccc(NC(=O)c2cnn3c2NC(=C2CC2)C=C3C(F)F)cc1
Standard InChI: InChI=1S/C17H15F2N5O3S/c18-15(19)14-7-13(9-1-2-9)23-16-12(8-21-24(14)16)17(25)22-10-3-5-11(6-4-10)28(20,26)27/h3-8,15,23H,1-2H2,(H,22,25)(H2,20,26,27)
Standard InChI Key: AWDMEPYOBMQXRW-UHFFFAOYSA-N
Associated Targets(Human)
DNA polymerase iota 116820 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: 407.40 | Molecular Weight (Monoisotopic): 407.0864 | AlogP: 2.36 | #Rotatable Bonds: 4 |
| Polar Surface Area: 119.11 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.26 | CX Basic pKa: 1.63 | CX LogP: 1.01 | CX LogD: 1.01 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.72 | Np Likeness Score: -1.57 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):