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ID: ALA4548481
Max Phase: Preclinical
Molecular Formula: C19H17Cl2N5O3
Molecular Weight: 434.28
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc(OC)c(Nc2cc(NC(=O)Nc3c(Cl)cccc3Cl)ncn2)c1
Standard InChI: InChI=1S/C19H17Cl2N5O3/c1-28-11-6-7-15(29-2)14(8-11)24-16-9-17(23-10-22-16)25-19(27)26-18-12(20)4-3-5-13(18)21/h3-10H,1-2H3,(H3,22,23,24,25,26,27)
Standard InChI Key: ABHDYLBMXLXCKE-UHFFFAOYSA-N
Associated Targets(Human)
EGFR Tclin Epidermal growth factor receptor erbB1 (33727 Activities)
FGFR1 Tclin Fibroblast growth factor receptor 1 (9149 Activities)
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HCC827 (1172 Activities)
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PC-9 (1037 Activities)
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NCI-H520 (551 Activities)
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NCI-H1581 (382 Activities)
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NCI-H226 (44470 Activities)
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FGFR2 Tclin Fibroblast growth factor receptor 2 (3405 Activities)
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FGFR3 Tclin Fibroblast growth factor receptor 3 (7811 Activities)
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FGFR4 Tclin Fibroblast growth factor receptor 4 (3668 Activities)
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JAK2 Tclin Tyrosine-protein kinase JAK2 (12915 Activities)
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JAK3 Tclin Tyrosine-protein kinase JAK3 (8349 Activities)
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AKT1 Tchem Serine/threonine-protein kinase AKT (9192 Activities)
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AKT2 Tchem Serine/threonine-protein kinase AKT2 (4301 Activities)
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MAPK3 Tchem MAP kinase ERK1 (4725 Activities)
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MAPK1 Tchem MAP kinase ERK2 (25055 Activities)
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PDGFRA Tclin Platelet-derived growth factor receptor alpha (5682 Activities)
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PDGFRB Tclin Platelet-derived growth factor receptor beta (5195 Activities)
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FLT1 Tclin Vascular endothelial growth factor receptor 1 (6262 Activities)
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FLT4 Tclin Vascular endothelial growth factor receptor 3 (3216 Activities)
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CCNH Tbio CDK7/Cyclin H/MNAT1 (693 Activities)
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IKBKB Tchem Inhibitor of nuclear factor kappa B kinase beta subunit (5554 Activities)
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CDK1 Tchem Cyclin-dependent kinase 1/cyclin B1 (1887 Activities)
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CDK2 Tchem CDK2/Cyclin A2 (2260 Activities)
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CDK4 Tclin CDK4/Cyclin D3 (681 Activities)
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CCND3 Tchem CDK6/cyclin D3 (897 Activities)
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WEE1 Tchem Serine/threonine-protein kinase WEE1 (1772 Activities)
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MAPK8 Tchem c-Jun N-terminal kinase 1 (5038 Activities)
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MAPK9 Tchem c-Jun N-terminal kinase 2 (4655 Activities)
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CCNT1 Tchem CDK9/cyclin T1 (2643 Activities)
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CDK5 Tchem Cyclin-dependent kinase 5/CDK5 activator 1 (3697 Activities)
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PLK1 Tchem Serine/threonine-protein kinase PLK1 (28605 Activities)
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MET Tclin Hepatocyte growth factor receptor (10718 Activities)
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SRC Tclin Tyrosine-protein kinase SRC (10310 Activities)
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Associated Targets(non-human)
Mus musculus (284745 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 434.28 | Molecular Weight (Monoisotopic): 433.0708 | AlogP: 5.19 | #Rotatable Bonds: 6 |
| Polar Surface Area: 97.40 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.74 | CX Basic pKa: 3.30 | CX LogP: 4.72 | CX LogD: 4.71 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.49 | Np Likeness Score: -1.37 |
References
| 1. Xie Z, Wu K, Wang Y, Pan Y, Chen B, Cheng D, Pan S, Guo T, Du X, Fang L, Wang X, Ye F.. (2020) Discovery of 4,6-pyrimidinediamine derivatives as novel dual EGFR/FGFR inhibitors aimed EGFR/FGFR1-positive NSCLC., 187 [PMID:31846829] [10.1016/j.ejmech.2019.111943] |
| 2. Tan L, Zhang J, Wang Y, Wang X, Wang Y, Zhang Z, Shuai W, Wang G, Chen J, Wang C, Ouyang L, Li W.. (2022) Development of Dual Inhibitors Targeting Epidermal Growth Factor Receptor in Cancer Therapy., 65 (7.0): [PMID:35311289] [10.1021/acs.jmedchem.1c01714] |
Source
Source(1):