| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3969343
Max Phase: Preclinical
Molecular Formula: C16H12ClN5O2
Molecular Weight: 341.76
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#Cc1ccc(NC(=O)N2CCCc3cc(Cl)c(C=O)nc32)nc1
Standard InChI: InChI=1S/C16H12ClN5O2/c17-12-6-11-2-1-5-22(15(11)20-13(12)9-23)16(24)21-14-4-3-10(7-18)8-19-14/h3-4,6,8-9H,1-2,5H2,(H,19,21,24)
Standard InChI Key: OAEJXGBYNDWUDJ-UHFFFAOYSA-N
Associated Targets(Human)
FGFR4 Tclin Fibroblast growth factor receptor 4 (3668 Activities)
Huh-7 (12904 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 341.76 | Molecular Weight (Monoisotopic): 341.0680 | AlogP: 2.80 | #Rotatable Bonds: 2 |
| Polar Surface Area: 98.98 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.95 | CX Basic pKa: 0.34 | CX LogP: 3.07 | CX LogD: 3.07 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.85 | Np Likeness Score: -1.68 |
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):