ID: ALA3963967
Chembl Id: CHEMBL3963967
PubChem CID: 137304460
Max Phase: Preclinical
Molecular Formula: C19H17ClN8O2
Molecular Weight: 424.85
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C1NC(=O)/C(=C/c2cnn3c(NC4CC4)nc(NCc4ccc(Cl)cc4)nc23)N1
Standard InChI: InChI=1S/C19H17ClN8O2/c20-12-3-1-10(2-4-12)8-21-17-25-15-11(7-14-16(29)26-19(30)24-14)9-22-28(15)18(27-17)23-13-5-6-13/h1-4,7,9,13H,5-6,8H2,(H2,21,23,25,27)(H2,24,26,29,30)/b14-7-
Standard InChI Key: CSHBPAVJCQTZAR-AUWJEWJLSA-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: 424.85 | Molecular Weight (Monoisotopic): 424.1163 | AlogP: 2.14 | #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: 1.77 | CX LogD: 1.39 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.35 | Np Likeness Score: -1.26 |
| 1. (2016) Pyrazolopyrimidines and related heterocycles as CK2 inhibitors, |
Source(1):
