| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3392897
Max Phase: Preclinical
Molecular Formula: C25H23N5O6S
Molecular Weight: 521.56
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(NC(=O)CN2C(=O)N/C(=C\c3cccn3-c3ccc(C(=O)NS(C)(=O)=O)cc3)C2=O)cc1
Standard InChI: InChI=1S/C25H23N5O6S/c1-16-5-9-18(10-6-16)26-22(31)15-30-24(33)21(27-25(30)34)14-20-4-3-13-29(20)19-11-7-17(8-12-19)23(32)28-37(2,35)36/h3-14H,15H2,1-2H3,(H,26,31)(H,27,34)(H,28,32)/b21-14-
Standard InChI Key: DFTNMKCTLONCBL-STZFKDTASA-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: 521.56 | Molecular Weight (Monoisotopic): 521.1369 | AlogP: 2.01 | #Rotatable Bonds: 7 |
| Polar Surface Area: 146.68 | Molecular Species: ACID | HBA: 7 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 4.15 | CX Basic pKa: | CX LogP: 1.54 | CX LogD: 0.60 |
| Aromatic Rings: 3 | Heavy Atoms: 37 | QED Weighted: 0.32 | Np Likeness Score: -1.68 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):