| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2089214
Max Phase: Preclinical
Molecular Formula: C19H22N10O
Molecular Weight: 406.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(C)c1cc(NC(=O)Nc2cccc(Nc3ncc4c(N)n[nH]c4n3)c2)n[nH]1
Standard InChI: InChI=1S/C19H22N10O/c1-19(2,3)13-8-14(27-26-13)24-18(30)23-11-6-4-5-10(7-11)22-17-21-9-12-15(20)28-29-16(12)25-17/h4-9H,1-3H3,(H3,23,24,26,27,30)(H4,20,21,22,25,28,29)
Standard InChI Key: AORPMCLTISKSFU-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: 406.45 | Molecular Weight (Monoisotopic): 406.1978 | AlogP: 3.34 | #Rotatable Bonds: 4 |
| Polar Surface Area: 162.32 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 6 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 10.46 | CX Basic pKa: 3.43 | CX LogP: 3.13 | CX LogD: 3.13 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.30 | Np Likeness Score: -1.51 |
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):