| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4588628
Max Phase: Preclinical
Molecular Formula: C27H21N3O4S
Molecular Weight: 483.55
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1cccc2c1Oc1nc(-c3ccccc3)nc(SCC(=O)Nc3cccc(C(=O)O)c3)c1C2
Standard InChI: InChI=1S/C27H21N3O4S/c1-16-7-5-10-18-14-21-25(34-23(16)18)29-24(17-8-3-2-4-9-17)30-26(21)35-15-22(31)28-20-12-6-11-19(13-20)27(32)33/h2-13H,14-15H2,1H3,(H,28,31)(H,32,33)
Standard InChI Key: XFGJSMZOKNVCKV-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: 483.55 | Molecular Weight (Monoisotopic): 483.1253 | AlogP: 5.58 | #Rotatable Bonds: 6 |
| Polar Surface Area: 101.41 | Molecular Species: ACID | HBA: 6 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.99 | CX Basic pKa: 3.10 | CX LogP: 6.21 | CX LogD: 3.38 |
| Aromatic Rings: 4 | Heavy Atoms: 35 | QED Weighted: 0.24 | Np Likeness Score: -1.43 |
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):