| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2089213
Max Phase: Preclinical
Molecular Formula: C20H20N8O
Molecular Weight: 388.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@@H](NC(=O)Nc1cccc(Nc2ncc3c(N)n[nH]c3n2)c1)c1ccccc1
Standard InChI: InChI=1S/C20H20N8O/c1-12(13-6-3-2-4-7-13)23-20(29)25-15-9-5-8-14(10-15)24-19-22-11-16-17(21)27-28-18(16)26-19/h2-12H,1H3,(H2,23,25,29)(H4,21,22,24,26,27,28)/t12-/m1/s1
Standard InChI Key: BUVVCBTZYXTSHY-GFCCVEGCSA-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: 388.44 | Molecular Weight (Monoisotopic): 388.1760 | AlogP: 3.56 | #Rotatable Bonds: 5 |
| 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: 12.16 | CX Basic pKa: 3.43 | CX LogP: 2.89 | CX LogD: 2.89 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.35 | Np Likeness Score: -1.67 |
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):