| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3613464
Max Phase: Preclinical
Molecular Formula: C22H17N5O5S
Molecular Weight: 463.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1(O)C=CC(OO)(c2cc(C(=O)Nc3nnc(-c4ccncc4)s3)c3ccccc3n2)O1
Standard InChI: InChI=1S/C22H17N5O5S/c1-21(29)8-9-22(31-21,32-30)17-12-15(14-4-2-3-5-16(14)24-17)18(28)25-20-27-26-19(33-20)13-6-10-23-11-7-13/h2-12,29-30H,1H3,(H,25,27,28)
Standard InChI Key: ARVYBBKKJRWAHQ-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: 463.48 | Molecular Weight (Monoisotopic): 463.0950 | AlogP: 3.34 | #Rotatable Bonds: 5 |
| Polar Surface Area: 139.58 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.72 | CX Basic pKa: 2.98 | CX LogP: 3.31 | CX LogD: 3.15 |
| Aromatic Rings: 4 | Heavy Atoms: 33 | QED Weighted: 0.23 | Np Likeness Score: -0.70 |
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):