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ID: ALA326753
Max Phase: Preclinical
Molecular Formula: C23H20N6O
Molecular Weight: 396.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(NC(=O)c2ccc(N)cc2)cc1Nc1nccc(-c2cccnc2)n1
Standard InChI: InChI=1S/C23H20N6O/c1-15-4-9-19(27-22(30)16-5-7-18(24)8-6-16)13-21(15)29-23-26-12-10-20(28-23)17-3-2-11-25-14-17/h2-14H,24H2,1H3,(H,27,30)(H,26,28,29)
Standard InChI Key: QSOMBOJKYIKONR-UHFFFAOYSA-N
Associated Targets(Human)
Tyrosine-protein kinase ABL 162 Activities
K562 73714 Activities
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Tyrosine-protein kinase ABL 18331 Activities
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Bcr/Abl fusion protein 1667 Activities
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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 |
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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: 396.45 | Molecular Weight (Monoisotopic): 396.1699 | AlogP: 4.43 | #Rotatable Bonds: 5 |
| Polar Surface Area: 105.82 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.69 | CX Basic pKa: 4.28 | CX LogP: 3.76 | CX LogD: 3.76 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.43 | Np Likeness Score: -1.67 |
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] |
| 2. Rachid Z, Katsoulas A, Williams C, Larroque AL, McNamee J, Jean-Claude BJ.. (2007) Optimization of novel combi-molecules: identification of balanced and mixed bcr-abl/DNA targeting properties., 17 (15): [PMID:17572088] [10.1016/j.bmcl.2007.05.067] |
| 3. Lü S, Luo Q, Hao X, Li X, Ji L, Zheng W, Wang F.. (2011) Synthesis and docking study of 2-phenylaminopyrimidine Abl tyrosine kinase inhibitors., 21 (23): [PMID:22033461] [10.1016/j.bmcl.2011.09.127] |
| 4. Cui J, Fu R, Zhou LH, Chen SP, Li GW, Qian SX, Liu S.. (2013) BCR-ABL tyrosine kinase inhibitor pharmacophore model derived from a series of phenylaminopyrimidine-based (PAP) derivatives., 23 (8): [PMID:23473682] [10.1016/j.bmcl.2013.01.113] |
Source
Source(1):