| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA113486
Max Phase: Preclinical
Molecular Formula: C25H24N8O2
Molecular Weight: 468.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COCC/N=N/Nc1ccc(C(=O)Nc2cccc(Nc3nccc(-c4cccnc4)n3)c2)cc1
Standard InChI: InChI=1S/C25H24N8O2/c1-35-15-14-28-33-32-20-9-7-18(8-10-20)24(34)29-21-5-2-6-22(16-21)30-25-27-13-11-23(31-25)19-4-3-12-26-17-19/h2-13,16-17H,14-15H2,1H3,(H,28,32)(H,29,34)(H,27,30,31)
Standard InChI Key: GYDSVPDWOPXLNF-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 |
|---|
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 |
|---|
Properties
| Molecular Weight: 468.52 | Molecular Weight (Monoisotopic): 468.2022 | AlogP: 4.96 | #Rotatable Bonds: 10 |
| Polar Surface Area: 125.78 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.95 | CX Basic pKa: 4.26 | CX LogP: 3.89 | CX LogD: 3.89 |
| Aromatic Rings: 4 | Heavy Atoms: 35 | QED Weighted: 0.17 | Np Likeness Score: -1.38 |
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):