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ID: ALA231568
Max Phase: Preclinical
Molecular Formula: C26H26ClN5O4
Molecular Weight: 507.98
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CNC(=O)c1cc(Oc2ccc3oc(Nc4ccc(Cl)c(OC[C@@H]5CCCN5C)c4)nc3c2)ccn1
Standard InChI: InChI=1S/C26H26ClN5O4/c1-28-25(33)22-14-19(9-10-29-22)35-18-6-8-23-21(13-18)31-26(36-23)30-16-5-7-20(27)24(12-16)34-15-17-4-3-11-32(17)2/h5-10,12-14,17H,3-4,11,15H2,1-2H3,(H,28,33)(H,30,31)/t17-/m0/s1
Standard InChI Key: KMNCFOUKJYOZIF-KRWDZBQOSA-N
Associated Targets(Human)
Vascular endothelial growth factor receptor 2 20924 Activities
Tyrosine-protein kinase SRC 10310 Activities
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Tyrosine-protein kinase LCK 9212 Activities
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Tyrosine-protein kinase TIE-2 3348 Activities
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Insulin-like growth factor I receptor 8605 Activities
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Tyrosine-protein kinase ZAP-70 2189 Activities
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Macrophage colony stimulating factor receptor 5179 Activities
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Stem cell growth factor receptor 10667 Activities
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Hepatocyte growth factor receptor 10718 Activities
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Epidermal growth factor receptor erbB1 33727 Activities
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Fibroblast growth factor receptor 331 Activities
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Interferon-induced, double-stranded RNA-activated protein kinase 504 Activities
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Glycogen synthase kinase-3 beta 11785 Activities
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Cyclin-dependent kinase 5/CDK5 activator 1 3697 Activities
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Cyclin-dependent kinase 1 3927 Activities
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MAP kinase p38 alpha 12866 Activities
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MAP kinase p38 beta 2785 Activities
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c-Jun N-terminal kinase 1 5038 Activities
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c-Jun N-terminal kinase 2 4655 Activities
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c-Jun N-terminal kinase 3 3396 Activities
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Vascular endothelial growth factor receptor 2 and tyrosine-protein kinase TIE-2 (KDR and TIE2) 14 Activities
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VEGF-receptor 2 and tyrosine-protein kinase SRC 25 Activities
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VEGF-receptor 2 and stem cell growth factor receptor (KDR and KIT) 10 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: 507.98 | Molecular Weight (Monoisotopic): 507.1673 | AlogP: 5.24 | #Rotatable Bonds: 8 |
| Polar Surface Area: 101.75 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 10.45 | CX Basic pKa: 8.06 | CX LogP: 4.12 | CX LogD: 3.37 |
| Aromatic Rings: 4 | Heavy Atoms: 36 | QED Weighted: 0.33 | Np Likeness Score: -1.14 |
References
| 1. Potashman MH, Bready J, Coxon A, DeMelfi TM, DiPietro L, Doerr N, Elbaum D, Estrada J, Gallant P, Germain J, Gu Y, Harmange JC, Kaufman SA, Kendall R, Kim JL, Kumar GN, Long AM, Neervannan S, Patel VF, Polverino A, Rose P, Plas Sv, Whittington D, Zanon R, Zhao H.. (2007) Design, synthesis, and evaluation of orally active benzimidazoles and benzoxazoles as vascular endothelial growth factor-2 receptor tyrosine kinase inhibitors., 50 (18): [PMID:17696416] [10.1021/jm070034i] |
Source
Source(1):