| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3613462
Max Phase: Preclinical
Molecular Formula: C18H11N5O3S
Molecular Weight: 377.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)c1cc(C(=O)Nc2nnc(-c3ccncc3)s2)c2ccccc2n1
Standard InChI: InChI=1S/C18H11N5O3S/c24-15(21-18-23-22-16(27-18)10-5-7-19-8-6-10)12-9-14(17(25)26)20-13-4-2-1-3-11(12)13/h1-9H,(H,25,26)(H,21,23,24)
Standard InChI Key: KNTMNLHAKOPLIN-UHFFFAOYSA-N
Associated Targets(Human)
DNA dC->dU-editing enzyme APOBEC-3G 12481 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: 377.39 | Molecular Weight (Monoisotopic): 377.0583 | AlogP: 3.10 | #Rotatable Bonds: 4 |
| Polar Surface Area: 117.96 | Molecular Species: ACID | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 0.77 | CX Basic pKa: 4.05 | CX LogP: 1.85 | CX LogD: -0.86 |
| Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.56 | Np Likeness Score: -1.70 |
References
| 1. Olson ME, Abate-Pella D, Perkins AL, Li M, Carpenter MA, Rathore A, Harris RS, Harki DA.. (2015) Oxidative Reactivities of 2-Furylquinolines: Ubiquitous Scaffolds in Common High-Throughput Screening Libraries., 58 (18): [PMID:26358009] [10.1021/acs.jmedchem.5b00930] |
Source
Source(1):