| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3940572
Max Phase: Preclinical
Molecular Formula: C22H24N6O3
Molecular Weight: 420.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1(O)CCN(c2cc(NC(=O)N3CCCc4ccc(C=O)nc43)ncc2C#N)CC1
Standard InChI: InChI=1S/C22H24N6O3/c1-22(31)6-9-27(10-7-22)18-11-19(24-13-16(18)12-23)26-21(30)28-8-2-3-15-4-5-17(14-29)25-20(15)28/h4-5,11,13-14,31H,2-3,6-10H2,1H3,(H,24,26,30)
Standard InChI Key: RDOLOIPFRWACGW-UHFFFAOYSA-N
Associated Targets(Human)
FGFR4 Tclin Fibroblast growth factor receptor 4 (3668 Activities)
Associated Targets(non-human)
Fgfr4 Fibroblast growth factor receptor 4 (138 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 420.47 | Molecular Weight (Monoisotopic): 420.1910 | AlogP: 2.50 | #Rotatable Bonds: 3 |
| Polar Surface Area: 122.45 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.93 | CX Basic pKa: 3.87 | CX LogP: 2.17 | CX LogD: 2.17 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.73 | Np Likeness Score: -0.87 |
References
| 1. (2016) Ring-fused bicyclic pyridyl derivatives as FGFR4 inhibitors, |
| 2. Knoepfel T, Furet P, Mah R, Buschmann N, Leblanc C, Ripoche S, Graus-Porta D, Wartmann M, Galuba I, Fairhurst RA.. (2018) 2-Formylpyridyl Ureas as Highly Selective Reversible-Covalent Inhibitors of Fibroblast Growth Factor Receptor 4., 9 (3): [PMID:29541363] [10.1021/acsmedchemlett.7b00485] |
| 3. 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):