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ID: ALA5220381
Max Phase: Preclinical
Molecular Formula: C28H24BrCl2N7O4
Molecular Weight: 673.36
Associated Items:
Representations
Canonical SMILES: C[C@@H](Oc1cc(NC(=O)c2cn(CCN3CCOCC3)c3cc(Br)c(C=O)nc23)ncc1C#N)c1c(Cl)cncc1Cl
Standard InChI: InChI=1S/C28H24BrCl2N7O4/c1-16(26-20(30)12-33-13-21(26)31)42-24-9-25(34-11-17(24)10-32)36-28(40)18-14-38(3-2-37-4-6-41-7-5-37)23-8-19(29)22(15-39)35-27(18)23/h8-9,11-16H,2-7H2,1H3,(H,34,36,40)/t16-/m1/s1
Standard InChI Key: CGZXQBNAWSMHFF-MRXNPFEDSA-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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Hep 3B2 (2332 Activities)
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NCI-H1299 (3248 Activities)
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Huh-7 (12904 Activities)
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CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)
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CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)
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CYP2D6 Tclin Cytochrome P450 2D6 (33882 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
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Properties
| Molecular Weight: 673.36 | Molecular Weight (Monoisotopic): 671.0450 | AlogP: 5.30 | #Rotatable Bonds: 9 |
| Polar Surface Area: 135.26 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 11 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 13.25 | CX Basic pKa: 6.13 | CX LogP: 4.72 | CX LogD: 4.70 |
| Aromatic Rings: 4 | Heavy Atoms: 42 | QED Weighted: 0.23 | Np Likeness Score: -1.26 |
References
| 1. Yang F, Chen X, Song X, Ortega R, Lin X, Deng W, Guo J, Tu Z, Patterson AV, Smaill JB, Chen Y, Lu X.. (2022) Design, Synthesis, and Biological Evaluation of 5-Formyl-pyrrolo[3,2-b]pyridine-3-carboxamides as New Selective, Potent, and Reversible-Covalent FGFR4 Inhibitors., 65 (21.0): [PMID:36278929] [10.1021/acs.jmedchem.2c01319] |
Source
Source(1):