| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4575982
Max Phase: Preclinical
Molecular Formula: C28H23N3O5S
Molecular Weight: 513.58
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cccc2c1Oc1nc(-c3ccc(C)cc3)nc(SCC(=O)Nc3cccc(C(=O)O)c3)c1C2
Standard InChI: InChI=1S/C28H23N3O5S/c1-16-9-11-17(12-10-16)25-30-26-21(14-18-5-4-8-22(35-2)24(18)36-26)27(31-25)37-15-23(32)29-20-7-3-6-19(13-20)28(33)34/h3-13H,14-15H2,1-2H3,(H,29,32)(H,33,34)
Standard InChI Key: MLSKDMIWJGIPFP-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: 513.58 | Molecular Weight (Monoisotopic): 513.1358 | AlogP: 5.59 | #Rotatable Bonds: 7 |
| Polar Surface Area: 110.64 | Molecular Species: ACID | HBA: 7 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.99 | CX Basic pKa: 3.11 | CX LogP: 6.01 | CX LogD: 3.19 |
| Aromatic Rings: 4 | Heavy Atoms: 37 | QED Weighted: 0.21 | Np Likeness Score: -1.34 |
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):