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ID: ALA3786892
Max Phase: Preclinical
Molecular Formula: C26H32ClN5O3S
Molecular Weight: 530.09
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)CCC(N)C2(C)C
Standard InChI: InChI=1S/C26H32ClN5O3S/c1-15(2)36(33,34)22-9-7-6-8-19(22)30-24-18(27)14-29-25(32-24)31-20-12-16-10-11-23(28)26(3,4)17(16)13-21(20)35-5/h6-9,12-15,23H,10-11,28H2,1-5H3,(H2,29,30,31,32)
Standard InChI Key: WMLFTPJTSQTLNL-UHFFFAOYSA-N
Associated Targets(Human)
Liver microsome (8277 Activities)
KCNH2 Tclin HERG (29587 Activities)
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CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)
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CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)
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CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)
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CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)
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CYP2C19 Tchem Cytochrome P450 2C19 (29246 Activities)
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PTK2 Tclin Focal adhesion kinase 1 (4730 Activities)
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INSR Tclin Insulin receptor (5558 Activities)
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TNK2 Tclin Tyrosine kinase non-receptor protein 2 (2836 Activities)
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FGFR1 Tclin Fibroblast growth factor receptor 1 (9149 Activities)
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FLT3 Tclin Tyrosine-protein kinase receptor FLT3 (13481 Activities)
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MERTK Tchem Proto-oncogene tyrosine-protein kinase MER (2687 Activities)
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EPHA1 Tchem Ephrin type-A receptor 1 (1040 Activities)
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ROCK2 Tclin Rho-associated protein kinase 2 (6206 Activities)
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EPHB1 Tchem Ephrin type-B receptor 1 (840 Activities)
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PKN2 Tchem Protein kinase N2 (1991 Activities)
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YES1 Tclin Tyrosine-protein kinase YES (2781 Activities)
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NTRK1 Tclin Nerve growth factor receptor Trk-A (7922 Activities)
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TSSK1B Tchem Testis-specific serine/threonine-protein kinase 1 (2038 Activities)
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TAOK1 Tchem Serine/threonine-protein kinase TAO1 (2019 Activities)
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ROS1 Tclin Proto-oncogene tyrosine-protein kinase ROS (2436 Activities)
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STK10 Tchem Serine/threonine-protein kinase 10 (2119 Activities)
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NUAK1 Tchem NUAK family SNF1-like kinase 1 (1769 Activities)
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AXL Tchem Tyrosine-protein kinase receptor UFO (3469 Activities)
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AURKB Tchem Serine/threonine-protein kinase Aurora-B (6805 Activities)
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PTK2B Tclin Protein tyrosine kinase 2 beta (2827 Activities)
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EGFR Tclin Epidermal growth factor receptor erbB1 (33727 Activities)
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CHEK2 Tchem Serine/threonine-protein kinase Chk2 (4015 Activities)
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AURKA Tchem Serine/threonine-protein kinase Aurora-A (10240 Activities)
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IGF1R Tclin Insulin-like growth factor I receptor (8605 Activities)
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ALK Tclin ALK tyrosine kinase receptor (7132 Activities)
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RPS6KA1 Tchem Ribosomal protein S6 kinase alpha 1 (2796 Activities)
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ALK Tclin EML4-ALK (350 Activities)
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Associated Targets(non-human)
Rattus norvegicus (775804 Activities)
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Mus musculus (284745 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: 530.09 | Molecular Weight (Monoisotopic): 529.1914 | AlogP: 5.36 | #Rotatable Bonds: 7 |
| Polar Surface Area: 119.23 | Molecular Species: BASE | HBA: 8 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.57 | CX Basic pKa: 9.78 | CX LogP: 5.14 | CX LogD: 2.97 |
| Aromatic Rings: 3 | Heavy Atoms: 36 | QED Weighted: 0.37 | Np Likeness Score: -0.71 |
References
| 1. Song D, Lee M, Park CH, Ahn S, Yun CS, Lee CO, Kim HR, Hwang JY.. (2016) Novel 2,4-diaminopyrimidines bearing tetrahydronaphthalenyl moiety against anaplastic lymphoma kinase (ALK): Synthesis, in vitro, ex vivo, and in vivo efficacy studies., 26 (7): [PMID:26923695] [10.1016/j.bmcl.2016.02.052] |
Source
Source(1):