| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3358096
Max Phase: Preclinical
Molecular Formula: C25H35N5O5S2
Molecular Weight: 549.72
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOc1cc(-c2nc([C@@H](C)Sc3nc(N)cc(N)n3)c(C)s2)ccc1OCCOCCOCCOC
Standard InChI: InChI=1S/C25H35N5O5S2/c1-5-34-20-14-18(6-7-19(20)35-13-12-33-11-10-32-9-8-31-4)24-30-23(16(2)36-24)17(3)37-25-28-21(26)15-22(27)29-25/h6-7,14-15,17H,5,8-13H2,1-4H3,(H4,26,27,28,29)/t17-/m1/s1
Standard InChI Key: LCIRQJMVFQSFQG-QGZVFWFLSA-N
Associated Targets(Human)
Deoxycytidine kinase 530 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: 549.72 | Molecular Weight (Monoisotopic): 549.2080 | AlogP: 4.38 | #Rotatable Bonds: 16 |
| Polar Surface Area: 136.86 | Molecular Species: BASE | HBA: 12 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 10 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 8.71 | CX LogP: 4.18 | CX LogD: 3.71 |
| Aromatic Rings: 3 | Heavy Atoms: 37 | QED Weighted: 0.15 | Np Likeness Score: -1.06 |
References
| 1. Nomme J, Li Z, Gipson RM, Wang J, Armijo AL, Le T, Poddar S, Smith T, Santarsiero BD, Nguyen HA, Czernin J, Alexandrova AN, Jung ME, Radu CG, Lavie A.. (2014) Structure-guided development of deoxycytidine kinase inhibitors with nanomolar affinity and improved metabolic stability., 57 (22): [PMID:25341194] [10.1021/jm501124j] |
Source
Source(1):