ID: ALA3916404
Chembl Id: CHEMBL3916404
PubChem CID: 137292514
Max Phase: Preclinical
Molecular Formula: C21H22N8O3
Molecular Weight: 434.46
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc([C@H](C)Nc2nc(NC3CC3)n3ncc(/C=C4\NC(=O)NC4=O)c3n2)cc1
Standard InChI: InChI=1S/C21H22N8O3/c1-11(12-3-7-15(32-2)8-4-12)23-19-26-17-13(9-16-18(30)27-21(31)25-16)10-22-29(17)20(28-19)24-14-5-6-14/h3-4,7-11,14H,5-6H2,1-2H3,(H2,23,24,26,28)(H2,25,27,30,31)/b16-9-/t11-/m0/s1
Standard InChI Key: JLPLVKRLRGSRQO-RCEBRVLHSA-N
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 434.46 | Molecular Weight (Monoisotopic): 434.1815 | AlogP: 2.06 | #Rotatable Bonds: 7 |
| Polar Surface Area: 134.57 | 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: 2.28 | CX LogP: 1.43 | CX LogD: 1.05 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.33 | Np Likeness Score: -1.02 |
| 1. (2016) Pyrazolopyrimidines and related heterocycles as CK2 inhibitors, |
Source(1):
