| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA112245
Max Phase: Preclinical
Molecular Formula: C21H24N8O
Molecular Weight: 404.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: c1cc(N/N=N/CCN2CCOCC2)cc(Nc2nccc(-c3cccnc3)n2)c1
Standard InChI: InChI=1S/C21H24N8O/c1-4-18(25-21-23-8-6-20(26-21)17-3-2-7-22-16-17)15-19(5-1)27-28-24-9-10-29-11-13-30-14-12-29/h1-8,15-16H,9-14H2,(H,24,27)(H,23,25,26)
Standard InChI Key: LQDTVJCKGXASAK-UHFFFAOYSA-N
Associated Targets(Human)
Tyrosine-protein kinase ABL 162 Activities
K562 73714 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 404.48 | Molecular Weight (Monoisotopic): 404.2073 | AlogP: 3.39 | #Rotatable Bonds: 8 |
| Polar Surface Area: 99.92 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.18 | CX Basic pKa: 6.08 | CX LogP: 2.64 | CX LogD: 2.62 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.44 | Np Likeness Score: -1.56 |
References
| 1. Rachid Z, Katsoulas A, Brahimi F, Jean-Claude BJ.. (2003) Synthesis of pyrimidinopyridine-triazene conjugates targeted to abl tyrosine kinase., 13 (19): [PMID:12951113] [10.1016/s0960-894x(03)00553-5] |
Source
Source(1):