segigratinib   Click here for help

GtoPdb Ligand ID: 13218

Synonyms: 3D-185 | 3D185
Compound class: Synthetic organic
Comment: The chemical structure for segigratinib was obtained from proposed INN list 130 (Feb. 2024), in which the compound is described as a fibroblast growth factor receptor (FGFR) tyrosine kinase inhibitor with [proposed antineoplastic action. A structure match via PubChem revealed segigratinib as the clinical candidate 3D185. 3D185 is a pan-FGFR inhibitor [1]. It also has inhibitory activity at CSF1R.
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 9
Hydrogen bond donors 3
Rotatable bonds 7
Topological polar surface area 99.58
Molecular weight 555.46
XLogP 3.88
No. Lipinski's rules broken 1
Click here for help
Canonical SMILES CC1(C)CN(CCN1)C2=CC=C(C=C2)C(=O)NC3=NNC4=C3C=CC(=N4)C5=C(C(=CC(=C5Cl)OC)OC)Cl
Isomeric SMILES ClC1=C(C(=C(C=C1OC)OC)Cl)C2=CC=C3C(=N2)NN=C3NC(C4=CC=C(C=C4)N5CC(NCC5)(C)C)=O
InChI InChI=1S/C27H28Cl2N6O3/c1-27(2)14-35(12-11-30-27)16-7-5-15(6-8-16)26(36)32-25-17-9-10-18(31-24(17)33-34-25)21-22(28)19(37-3)13-20(38-4)23(21)29/h5-10,13,30H,11-12,14H2,1-4H3,(H2,31,32,33,34,36)
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
International Nonproprietary Names Click here for help
INN number INN
12923 segigratinib
Synonyms Click here for help
3D-185 | 3D185
Database Links Click here for help
BindingDB Ligand 434575
GtoPdb PubChem SID 491300000
PubChem CID 118893637
Search Google for chemical match using the InChIKey QNXOYMFBIACDSL-UHFFFAOYSA-N
Search Google for chemicals with the same backbone QNXOYMFBIACDSL
Search PubMed clinical trials segigratinib
Search PubMed titles segigratinib
Search PubMed titles/abstracts segigratinib
UniChem Compound Search for chemical match using the InChIKey QNXOYMFBIACDSL-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey QNXOYMFBIACDSL-UHFFFAOYSA-N