| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2089215
Max Phase: Preclinical
Molecular Formula: C18H14ClFN8O
Molecular Weight: 412.82
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1n[nH]c2nc(Nc3ccc(NC(=O)Nc4ccc(F)c(Cl)c4)cc3)ncc12
Standard InChI: InChI=1S/C18H14ClFN8O/c19-13-7-11(5-6-14(13)20)25-18(29)24-10-3-1-9(2-4-10)23-17-22-8-12-15(21)27-28-16(12)26-17/h1-8H,(H2,24,25,29)(H4,21,22,23,26,27,28)
Standard InChI Key: CMZDJOPDAAAGNZ-UHFFFAOYSA-N
Associated Targets(Human)
Casein kinase I alpha 2581 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: 412.82 | Molecular Weight (Monoisotopic): 412.0963 | AlogP: 4.12 | #Rotatable Bonds: 4 |
| Polar Surface Area: 133.64 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.63 | CX Basic pKa: 3.43 | CX LogP: 3.52 | CX LogD: 3.52 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.34 | Np Likeness Score: -1.85 |
References
| 1. Yang LL, Li GB, Yan HX, Sun QZ, Ma S, Ji P, Wang ZR, Feng S, Zou J, Yang SY.. (2012) Discovery of N6-phenyl-1H-pyrazolo[3,4-d]pyrimidine-3,6-diamine derivatives as novel CK1 inhibitors using common-feature pharmacophore model based virtual screening and hit-to-lead optimization., 56 [PMID:22944772] [10.1016/j.ejmech.2012.08.007] |
Source
Source(1):