ID: ALA4081980
Chembl Id: CHEMBL4081980
PubChem CID: 137648117
Max Phase: Preclinical
Molecular Formula: C23H16N6O2S3
Molecular Weight: 504.62
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: NS(=O)(=O)c1ccc(Nc2nc(-c3cccc4c3Sc3ccccc3S4)c3nc[nH]c3n2)cc1
Standard InChI: InChI=1S/C23H16N6O2S3/c24-34(30,31)14-10-8-13(9-11-14)27-23-28-19(20-22(29-23)26-12-25-20)15-4-3-7-18-21(15)33-17-6-2-1-5-16(17)32-18/h1-12H,(H2,24,30,31)(H2,25,26,27,28,29)
Standard InChI Key: XPAFTHLQRPYIOZ-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 504.62 | Molecular Weight (Monoisotopic): 504.0497 | AlogP: 5.03 | #Rotatable Bonds: 4 |
| Polar Surface Area: 126.65 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 9.95 | CX Basic pKa: 2.23 | CX LogP: 4.87 | CX LogD: 4.86 |
| Aromatic Rings: 5 | Heavy Atoms: 34 | QED Weighted: 0.31 | Np Likeness Score: -1.05 |
| 1. Coxon CR, Anscombe E, Harnor SJ, Martin MP, Carbain B, Golding BT, Hardcastle IR, Harlow LK, Korolchuk S, Matheson CJ, Newell DR, Noble ME, Sivaprakasam M, Tudhope SJ, Turner DM, Wang LZ, Wedge SR, Wong C, Griffin RJ, Endicott JA, Cano C.. (2017) Cyclin-Dependent Kinase (CDK) Inhibitors: Structure-Activity Relationships and Insights into the CDK-2 Selectivity of 6-Substituted 2-Arylaminopurines., 60 (5): [PMID:28005359] [10.1021/acs.jmedchem.6b01254] |
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