ID: ALA3953661
Chembl Id: CHEMBL3953661
PubChem CID: 137290263
Max Phase: Preclinical
Molecular Formula: C23H20N8O2
Molecular Weight: 440.47
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C1NC(=O)/C(=C/c2cnn3c(NC4CC4)nc(NCc4cccc5ccccc45)nc23)N1
Standard InChI: InChI=1S/C23H20N8O2/c32-20-18(27-23(33)29-20)10-15-12-25-31-19(15)28-21(30-22(31)26-16-8-9-16)24-11-14-6-3-5-13-4-1-2-7-17(13)14/h1-7,10,12,16H,8-9,11H2,(H2,24,26,28,30)(H2,27,29,32,33)/b18-10-
Standard InChI Key: DMUMUGAVVTZORI-ZDLGFXPLSA-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 |
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| Molecular Weight: 440.47 | Molecular Weight (Monoisotopic): 440.1709 | AlogP: 2.64 | #Rotatable Bonds: 6 |
| Polar Surface Area: 125.34 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 4 |
| #RO5 Violations: ┄ | HBA (Lipinski): 10 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 7.24 | CX Basic pKa: 2.31 | CX LogP: 2.16 | CX LogD: 1.78 |
| Aromatic Rings: 4 | Heavy Atoms: 33 | QED Weighted: 0.27 | Np Likeness Score: -1.09 |
| 1. (2016) Pyrazolopyrimidines and related heterocycles as CK2 inhibitors, |
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