ID: ALA3918480
Chembl Id: CHEMBL3918480
PubChem CID: 137283405
Max Phase: Preclinical
Molecular Formula: C16H20N8O3
Molecular Weight: 372.39
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COCCCNc1nc(NC2CC2)n2ncc(/C=C3\NC(=O)NC3=O)c2n1
Standard InChI: InChI=1S/C16H20N8O3/c1-27-6-2-5-17-14-21-12-9(7-11-13(25)22-16(26)20-11)8-18-24(12)15(23-14)19-10-3-4-10/h7-8,10H,2-6H2,1H3,(H2,17,19,21,23)(H2,20,22,25,26)/b11-7-
Standard InChI Key: UZSNAGZAVVSXCI-XFFZJAGNSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
| Molecular Weight: 372.39 | Molecular Weight (Monoisotopic): 372.1658 | AlogP: 0.33 | #Rotatable Bonds: 8 |
| 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: 2.36 | CX LogP: -0.54 | CX LogD: -0.92 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.30 | Np Likeness Score: -1.14 |
| 1. (2016) Pyrazolopyrimidines and related heterocycles as CK2 inhibitors, |
Source(1):
