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ID: ALA2037208
Max Phase: Preclinical
Molecular Formula: C27H19F3N4O2
Molecular Weight: 488.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1Nc2cc(Nc3cccc(NC(=O)c4cccc(C(F)(F)F)c4)c3)ccc2/C1=C/c1ccc[nH]1
Standard InChI: InChI=1S/C27H19F3N4O2/c28-27(29,30)17-5-1-4-16(12-17)25(35)33-20-7-2-6-19(13-20)32-21-9-10-22-23(14-18-8-3-11-31-18)26(36)34-24(22)15-21/h1-15,31-32H,(H,33,35)(H,34,36)/b23-14-
Standard InChI Key: HMMBZLXOFKQWRQ-UCQKPKSFSA-N
Associated Targets(Human)
NTRK3 Tclin NT-3 growth factor receptor (2338 Activities)
NTRK1 Tclin Nerve growth factor receptor Trk-A (7922 Activities)
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Associated Targets(non-human)
Ros1 Proto-oncogene tyrosine-protein kinase ROS (6 Activities)
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Zap70 Tyrosine-protein kinase ZAP-70 (6 Activities)
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Tie1 Tyrosine-protein kinase receptor Tie-1 (6 Activities)
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Src Tyrosine-protein kinase SRC (105 Activities)
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Mst1r Macrophage-stimulating protein receptor (7 Activities)
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Ret Proto-oncogene tyrosine-protein kinase receptor Ret (12 Activities)
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Pdgfrb Platelet-derived growth factor receptor beta (494 Activities)
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Lyn Tyrosine-protein kinase Lyn (21 Activities)
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Met Hepatocyte growth factor receptor (50 Activities)
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Kit Mast/stem cell growth factor receptor Kit (47 Activities)
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Mapk9 Mitogen-activated protein kinase 9 (9 Activities)
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Insr Insulin receptor (70 Activities)
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Igf1r Insulin-like growth factor 1 receptor (35 Activities)
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Csf1r Macrophage colony-stimulating factor 1 receptor (491 Activities)
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Flt3 Receptor-type tyrosine-protein kinase FLT3 (28 Activities)
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Flt1 Vascular endothelial growth factor receptor 1 (61 Activities)
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Fgr Tyrosine-protein kinase Fgr (5 Activities)
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Fgfr4 Fibroblast growth factor receptor 4 (138 Activities)
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Fgfr3 Fibroblast growth factor receptor 3 (21 Activities)
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Ephb2 Ephrin type-B receptor 2 (7 Activities)
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Epha3 Ephrin type-A receptor 3 (7 Activities)
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Bmx Cytoplasmic tyrosine-protein kinase BMX (6 Activities)
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Alk ALK tyrosine kinase receptor (10 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
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Properties
| Molecular Weight: 488.47 | Molecular Weight (Monoisotopic): 488.1460 | AlogP: 6.52 | #Rotatable Bonds: 5 |
| Polar Surface Area: 86.02 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.19 | CX Basic pKa: | CX LogP: 5.67 | CX LogD: 5.67 |
| Aromatic Rings: 4 | Heavy Atoms: 36 | QED Weighted: 0.24 | Np Likeness Score: -1.24 |
References
| 1. Albaugh P, Fan Y, Mi Y, Sun F, Adrian F, Li N, Jia Y, Sarkisova Y, Kreusch A, Hood T, Lu M, Liu G, Huang S, Liu Z, Loren J, Tuntland T, Karanewsky DS, Seidel HM, Molteni V.. (2012) Discovery of GNF-5837, a Selective TRK Inhibitor with Efficacy in Rodent Cancer Tumor Models., 3 (2): [PMID:24900443] [10.1021/ml200261d] |
Source
Source(1):