| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4589970
Max Phase: Preclinical
Molecular Formula: C27H23N3O2S
Molecular Weight: 453.57
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1ccc(-c2nc3c(c(SCC(=O)Nc4ccccc4)n2)Cc2cccc(C)c2O3)cc1
Standard InChI: InChI=1S/C27H23N3O2S/c1-17-11-13-19(14-12-17)25-29-26-22(15-20-8-6-7-18(2)24(20)32-26)27(30-25)33-16-23(31)28-21-9-4-3-5-10-21/h3-14H,15-16H2,1-2H3,(H,28,31)
Standard InChI Key: NHNHHFZWGQRDGB-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: 453.57 | Molecular Weight (Monoisotopic): 453.1511 | AlogP: 6.19 | #Rotatable Bonds: 5 |
| Polar Surface Area: 64.11 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.65 | CX Basic pKa: 3.24 | CX LogP: 7.54 | CX LogD: 7.54 |
| Aromatic Rings: 4 | Heavy Atoms: 33 | QED Weighted: 0.25 | Np Likeness Score: -1.58 |
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):