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ID: ALA3929437
Max Phase: Preclinical
Molecular Formula: C17H15N5O3
Molecular Weight: 337.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#Cc1ccc(NC(=O)N2CCCc3cc(CO)c(C=O)nc32)nc1
Standard InChI: InChI=1S/C17H15N5O3/c18-7-11-3-4-15(19-8-11)21-17(25)22-5-1-2-12-6-13(9-23)14(10-24)20-16(12)22/h3-4,6,8,10,23H,1-2,5,9H2,(H,19,21,25)
Standard InChI Key: HXNZAVZZAPTZBP-UHFFFAOYSA-N
Associated Targets(Human)
FGFR4 Tclin Fibroblast growth factor receptor 4 (3668 Activities)
Huh-7 (12904 Activities)
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Hep 3B2 (2332 Activities)
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Associated Targets(non-human)
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: 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: 337.34 | Molecular Weight (Monoisotopic): 337.1175 | AlogP: 1.64 | #Rotatable Bonds: 3 |
| Polar Surface Area: 119.21 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.95 | CX Basic pKa: 1.33 | CX LogP: 1.70 | CX LogD: 1.70 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.82 | Np Likeness Score: -1.30 |
References
| 1. (2016) Ring-fused bicyclic pyridyl derivatives as FGFR4 inhibitors, |
| 2. Fairhurst RA,Knoepfel T,Buschmann N,Leblanc C,Mah R,Todorov M,Nimsgern P,Ripoche S,Niklaus M,Warin N,Luu VH,Madoerin M,Wirth J,Graus-Porta D,Weiss A,Kiffe M,Wartmann M,Kinyamu-Akunda J,Sterker D,Stamm C,Adler F,Buhles A,Schadt H,Couttet P,Blank J,Galuba I,Trappe J,Voshol J,Ostermann N,Zou C,Berghausen J,Del Rio Espinola A,Jahnke W,Furet P. (2020) Discovery of Roblitinib (FGF401) as a Reversible-Covalent Inhibitor of the Kinase Activity of Fibroblast Growth Factor Receptor 4., 63 (21.0): [PMID:32930584] [10.1021/acs.jmedchem.0c01019] |
Source
Source(2):