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ID: ALA5194425
Max Phase: Preclinical
Molecular Formula: C32H34Cl2FN7O3
Molecular Weight: 654.57
Associated Items:
Representations
Canonical SMILES: C=CC(=O)Nc1cc(N2CCC(N3CCOCC3)CC2)cc(F)c1Nc1n[nH]c2ccc(O[C@H](C)c3c(Cl)cncc3Cl)cc12
Standard InChI: InChI=1S/C32H34Cl2FN7O3/c1-3-29(43)37-28-15-21(41-8-6-20(7-9-41)42-10-12-44-13-11-42)14-26(35)31(28)38-32-23-16-22(4-5-27(23)39-40-32)45-19(2)30-24(33)17-36-18-25(30)34/h3-5,14-20H,1,6-13H2,2H3,(H,37,43)(H2,38,39,40)/t19-/m1/s1
Standard InChI Key: NSQXUXMIWSHGRV-LJQANCHMSA-N
Associated Targets(Human)
FGFR4 Tclin Fibroblast growth factor receptor 4 (3668 Activities)
FGFR1 Tclin Fibroblast growth factor receptor 1 (9149 Activities)
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FGFR2 Tclin Fibroblast growth factor receptor 2 (3405 Activities)
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FGFR3 Tclin Fibroblast growth factor receptor 3 (7811 Activities)
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MDA-MB-453 (1139 Activities)
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Hep 3B2 (2332 Activities)
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NCI-H1299 (3248 Activities)
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Huh-7 (12904 Activities)
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Associated Targets(non-human)
BaF3 (4657 Activities)
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Fgfr4 Fibroblast growth factor receptor 4 (138 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 654.57 | Molecular Weight (Monoisotopic): 653.2084 | AlogP: 6.71 | #Rotatable Bonds: 9 |
| Polar Surface Area: 107.64 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 10 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 13.36 | CX Basic pKa: 7.65 | CX LogP: 5.36 | CX LogD: 4.91 |
| Aromatic Rings: 4 | Heavy Atoms: 45 | QED Weighted: 0.17 | Np Likeness Score: -1.29 |
References
| 1. Shao M, Chen X, Yang F, Song X, Zhou Y, Lin Q, Fu Y, Ortega R, Lin X, Tu Z, Patterson AV, Smaill JB, Chen Y, Lu X.. (2022) Design, Synthesis, and Biological Evaluation of Aminoindazole Derivatives as Highly Selective Covalent Inhibitors of Wild-Type and Gatekeeper Mutant FGFR4., 65 (6.0): [PMID:35271262] [10.1021/acs.jmedchem.2c00096] |
| 2. Zhou Y, Xiang S, Yang F, Lu X.. (2022) Targeting Gatekeeper Mutations for Kinase Drug Discovery., 65 (23.0): [PMID:36395392] [10.1021/acs.jmedchem.2c01361] |
Source
Source(1):