| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2424679
Max Phase: Preclinical
Molecular Formula: C15H14BrN5OS2
Molecular Weight: 424.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(Br)cc1-c1nc(CSc2nc(N)cc(N)n2)cs1
Standard InChI: InChI=1S/C15H14BrN5OS2/c1-22-11-3-2-8(16)4-10(11)14-19-9(6-23-14)7-24-15-20-12(17)5-13(18)21-15/h2-6H,7H2,1H3,(H4,17,18,20,21)
Standard InChI Key: IKCBJVKUSXOBCG-UHFFFAOYSA-N
Associated Targets(non-human)
Deoxycytidine kinase 72 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 424.35 | Molecular Weight (Monoisotopic): 422.9823 | AlogP: 3.83 | #Rotatable Bonds: 5 |
| Polar Surface Area: 99.94 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.75 | CX LogP: 3.68 | CX LogD: 3.18 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.47 | Np Likeness Score: -1.66 |
References
| 1. Murphy JM, Armijo AL, Nomme J, Lee CH, Smith QA, Li Z, Campbell DO, Liao HI, Nathanson DA, Austin WR, Lee JT, Darvish R, Wei L, Wang J, Su Y, Damoiseaux R, Sadeghi S, Phelps ME, Herschman HR, Czernin J, Alexandrova AN, Jung ME, Lavie A, Radu CG.. (2013) Development of new deoxycytidine kinase inhibitors and noninvasive in vivo evaluation using positron emission tomography., 56 (17): [PMID:23947754] [10.1021/jm400457y] |
Source
Source(1):