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ID: ALA4757576
Max Phase: Preclinical
Molecular Formula: C26H23ClFN5O3
Molecular Weight: 507.95
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(CN1CCOCC1)Nc1ccc2ncnc(Nc3ccc(Oc4cccc(F)c4)c(Cl)c3)c2c1
Standard InChI: InChI=1S/C26H23ClFN5O3/c27-22-14-19(5-7-24(22)36-20-3-1-2-17(28)12-20)32-26-21-13-18(4-6-23(21)29-16-30-26)31-25(34)15-33-8-10-35-11-9-33/h1-7,12-14,16H,8-11,15H2,(H,31,34)(H,29,30,32)
Standard InChI Key: UHSKFZONQWBJNS-UHFFFAOYSA-N
Associated Targets(Human)
MDA-MB-231 73002 Activities
MCF7 126967 Activities
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Rho-associated protein kinase 2 6206 Activities
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Platelet-derived growth factor receptor alpha 5682 Activities
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MAP kinase p38 alpha 12866 Activities
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Tyrosine-protein kinase SRC 10310 Activities
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Tyrosine-protein kinase SYK 7372 Activities
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MAP kinase-activated protein kinase 2 4814 Activities
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Vascular endothelial growth factor receptor 2 20924 Activities
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Tyrosine-protein kinase JAK2 12915 Activities
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Receptor protein-tyrosine kinase erbB-4 2748 Activities
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Receptor protein-tyrosine kinase erbB-2 7851 Activities
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Vascular endothelial growth factor receptor 3 3216 Activities
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Vascular endothelial growth factor receptor 1 6262 Activities
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Focal adhesion kinase 1 4730 Activities
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MAP kinase ERK2 25055 Activities
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MAP kinase ERK1 4725 Activities
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Epidermal growth factor receptor erbB1 33727 Activities
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Stem cell growth factor receptor 10667 Activities
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Serine/threonine-protein kinase B-raf 11587 Activities
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Tyrosine-protein kinase ABL 18331 Activities
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BT-474 2113 Activities
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AU565 191 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: 507.95 | Molecular Weight (Monoisotopic): 507.1473 | AlogP: 5.23 | #Rotatable Bonds: 7 |
| Polar Surface Area: 88.61 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 13.30 | CX Basic pKa: 5.13 | CX LogP: 4.62 | CX LogD: 4.61 |
| Aromatic Rings: 4 | Heavy Atoms: 36 | QED Weighted: 0.35 | Np Likeness Score: -2.09 |
References
| 1. Elwaie TA,Abbas SE,Aly EI,George RF,Ali H,Kraiouchkine N,Abdelwahed KS,Fandy TE,El Sayed KA,Abd Elmageed ZY,Ali HI. (2020) HER2 Kinase-Targeted Breast Cancer Therapy: Design, Synthesis, and In Vitro and In Vivo Evaluation of Novel Lapatinib Congeners as Selective and Potent HER2 Inhibitors with Favorable Metabolic Stability., 63 (24.0): [PMID:33314925] [10.1021/acs.jmedchem.0c01647] |
Source
Source(1):