| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4564613
Max Phase: Preclinical
Molecular Formula: C21H19FN6O2S
Molecular Weight: 438.49
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1ccccc1NC(=O)CSCn1[nH]nc2c(=O)nc(Cc3ccc(F)cc3)nc1-2
Standard InChI: InChI=1S/C21H19FN6O2S/c1-13-4-2-3-5-16(13)23-18(29)11-31-12-28-20-19(26-27-28)21(30)25-17(24-20)10-14-6-8-15(22)9-7-14/h2-9,27H,10-12H2,1H3,(H,23,29)
Standard InChI Key: XIGPSUPPWIULRT-UHFFFAOYSA-N
Associated Targets(Human)
Uridine-cytidine kinase 2 58 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 438.49 | Molecular Weight (Monoisotopic): 438.1274 | AlogP: 2.83 | #Rotatable Bonds: 7 |
| Polar Surface Area: 105.56 | Molecular Species: ACID | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.35 | CX Basic pKa: | CX LogP: 2.64 | CX LogD: 2.04 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.46 | Np Likeness Score: -1.75 |
References
| 1. Okesli-Armlovich A, Gupta A, Jimenez M, Auld D, Liu Q, Bassik MC, Khosla C.. (2019) Discovery of small molecule inhibitors of human uridine-cytidine kinase 2 by high-throughput screening., 29 (18): [PMID:31420268] [10.1016/j.bmcl.2019.08.010] |
Source
Source(1):