| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4457001
Max Phase: Preclinical
Molecular Formula: C26H19N3O5S
Molecular Weight: 485.52
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(CSc1nc(-c2ccc(O)cc2)nc2c1Cc1ccccc1O2)Nc1cccc(C(=O)O)c1
Standard InChI: InChI=1S/C26H19N3O5S/c30-19-10-8-15(9-11-19)23-28-24-20(13-16-4-1-2-7-21(16)34-24)25(29-23)35-14-22(31)27-18-6-3-5-17(12-18)26(32)33/h1-12,30H,13-14H2,(H,27,31)(H,32,33)
Standard InChI Key: BKAGEUOQPPPEFO-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: 485.52 | Molecular Weight (Monoisotopic): 485.1045 | AlogP: 4.97 | #Rotatable Bonds: 6 |
| Polar Surface Area: 121.64 | Molecular Species: ACID | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.01 | CX Basic pKa: 3.19 | CX LogP: 5.42 | CX LogD: 2.60 |
| Aromatic Rings: 4 | Heavy Atoms: 35 | QED Weighted: 0.23 | Np Likeness Score: -1.20 |
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):