ID: ALA3968136
Chembl Id: CHEMBL3968136
PubChem CID: 137304476
Max Phase: Preclinical
Molecular Formula: C21H23N9O2
Molecular Weight: 433.48
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CN(C)c1ccccc1CNc1nc(NC2CC2)n2ncc(/C=C3\NC(=O)NC3=O)c2n1
Standard InChI: InChI=1S/C21H23N9O2/c1-29(2)16-6-4-3-5-12(16)10-22-19-26-17-13(9-15-18(31)27-21(32)25-15)11-23-30(17)20(28-19)24-14-7-8-14/h3-6,9,11,14H,7-8,10H2,1-2H3,(H2,22,24,26,28)(H2,25,27,31,32)/b15-9-
Standard InChI Key: NZZJCKSQVSIHFI-DHDCSXOGSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 433.48 | Molecular Weight (Monoisotopic): 433.1975 | AlogP: 1.56 | #Rotatable Bonds: 7 |
| Polar Surface Area: 128.58 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 4 |
| #RO5 Violations: ┄ | HBA (Lipinski): 11 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 7.24 | CX Basic pKa: 4.22 | CX LogP: 1.28 | CX LogD: 0.90 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.33 | Np Likeness Score: -1.17 |
| 1. (2016) Pyrazolopyrimidines and related heterocycles as CK2 inhibitors, |
Source(1):
