ID: ALA3895842
Chembl Id: CHEMBL3895842
PubChem CID: 137289871
Max Phase: Preclinical
Molecular Formula: C16H16N10O3
Molecular Weight: 396.37
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1nonc1CNc1nc(NC2CC2)n2ncc(/C=C3\NC(=O)NC3=O)c2n1
Standard InChI: InChI=1S/C16H16N10O3/c1-7-11(25-29-24-7)6-17-14-21-12-8(4-10-13(27)22-16(28)20-10)5-18-26(12)15(23-14)19-9-2-3-9/h4-5,9H,2-3,6H2,1H3,(H2,17,19,21,23)(H2,20,22,27,28)/b10-4-
Standard InChI Key: QEYGPZQLNLVJCT-WMZJFQQLSA-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: 396.37 | Molecular Weight (Monoisotopic): 396.1407 | AlogP: 0.18 | #Rotatable Bonds: 6 |
| Polar Surface Area: 164.26 | Molecular Species: NEUTRAL | HBA: 11 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 13 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 7.24 | CX Basic pKa: 2.24 | CX LogP: -1.03 | CX LogD: -1.41 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.33 | Np Likeness Score: -1.45 |
| 1. (2016) Pyrazolopyrimidines and related heterocycles as CK2 inhibitors, |
Source(1):
