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ID: ALA4089245
Max Phase: Preclinical
Molecular Formula: C23H22F2N4O4
Molecular Weight: 456.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=CC(=O)Nc1cccc(C)c1Nc1ncc(OCc2c(F)c(OC)cc(OC)c2F)cn1
Standard InChI: InChI=1S/C23H22F2N4O4/c1-5-19(30)28-16-8-6-7-13(2)22(16)29-23-26-10-14(11-27-23)33-12-15-20(24)17(31-3)9-18(32-4)21(15)25/h5-11H,1,12H2,2-4H3,(H,28,30)(H,26,27,29)
Standard InChI Key: FSAPXEJFAWOTKO-UHFFFAOYSA-N
Associated Targets(Human)
Fibroblast growth factor receptor 1 9149 Activities
Fibroblast growth factor receptor 4 3668 Activities
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Tyrosine-protein kinase TEC 1891 Activities
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Vascular endothelial growth factor receptor 2 20924 Activities
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Epidermal growth factor receptor erbB1 33727 Activities
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Tyrosine-protein kinase BTK 8973 Activities
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Macrophage colony stimulating factor receptor 5179 Activities
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Tyrosine-protein kinase ITK/TSK 3699 Activities
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Tyrosine-protein kinase JAK3 8349 Activities
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Plasma 7708 Activities
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Liver 3974 Activities
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Cytochrome P450 3A4 53859 Activities
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Cytochrome P450 2D6 33882 Activities
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Cytochrome P450 2C19 29246 Activities
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Cytochrome P450 2C9 32119 Activities
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Cytochrome P450 1A2 26471 Activities
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Associated Targets(non-human)
MDCK-MDR1 146 Activities
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Liver 8163 Activities
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Plasma 6361 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: 456.45 | Molecular Weight (Monoisotopic): 456.1609 | AlogP: 4.53 | #Rotatable Bonds: 9 |
| Polar Surface Area: 94.60 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.07 | CX Basic pKa: 1.77 | CX LogP: 4.21 | CX LogD: 4.21 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.46 | Np Likeness Score: -0.81 |
References
| 1. Wang Y, Chen Z, Dai M, Sun P, Wang C, Gao Y, Zhao H, Zeng W, Shen L, Mao W, Wang T, Hu G, Li J, Chen S, Long C, Chen X, Liu J, Zhang Y.. (2017) Discovery and optimization of selective FGFR4 inhibitors via scaffold hopping., 27 (11): [PMID:28433531] [10.1016/j.bmcl.2017.04.014] |
Source
Source(1):