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ID: ALA246356
Max Phase: Preclinical
Molecular Formula: C25H20F4N6O3
Molecular Weight: 528.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CNc1ncnc(-c2cccnc2Oc2cc(NC(=O)c3cccc(OC(F)(F)C(F)F)c3)ccc2C)n1
Standard InChI: InChI=1S/C25H20F4N6O3/c1-14-8-9-16(34-21(36)15-5-3-6-17(11-15)38-25(28,29)23(26)27)12-19(14)37-22-18(7-4-10-31-22)20-32-13-33-24(30-2)35-20/h3-13,23H,1-2H3,(H,34,36)(H,30,32,33,35)
Standard InChI Key: GHRNBCMJJKMYNR-UHFFFAOYSA-N
Associated Targets(Human)
Tyrosine-protein kinase TIE-2 3348 Activities
Vascular endothelial growth factor receptor 2 20924 Activities
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MAP kinase p38 alpha 12866 Activities
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Tyrosine-protein kinase LCK 9212 Activities
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Tyrosine-protein kinase JAK2 12915 Activities
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Tyrosine-protein kinase SRC 10310 Activities
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Fibroblast growth factor receptor 331 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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Insulin-like growth factor I receptor 8605 Activities
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Tyrosine-protein kinase ZAP-70 2189 Activities
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Tyrosine-protein kinase BTK 8973 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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Associated Targets(non-human)
Rattus norvegicus 775804 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: 528.47 | Molecular Weight (Monoisotopic): 528.1533 | AlogP: 5.57 | #Rotatable Bonds: 9 |
| Polar Surface Area: 111.15 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 2.76 | CX LogP: 5.67 | CX LogD: 5.67 |
| Aromatic Rings: 4 | Heavy Atoms: 38 | QED Weighted: 0.27 | Np Likeness Score: -1.51 |
References
| 1. Hodous BL, Geuns-Meyer SD, Hughes PE, Albrecht BK, Bellon S, Caenepeel S, Cee VJ, Chaffee SC, Emery M, Fretland J, Gallant P, Gu Y, Johnson RE, Kim JL, Long AM, Morrison M, Olivieri PR, Patel VF, Polverino A, Rose P, Wang L, Zhao H.. (2007) Synthesis, structural analysis, and SAR studies of triazine derivatives as potent, selective Tie-2 inhibitors., 17 (10): [PMID:17350837] [10.1016/j.bmcl.2007.02.067] |
Source
Source(1):