BMS-986260   

GtoPdb Ligand ID: 10662

Synonyms: BMS986260 | compound 10 [Velaparthi et al., 2020] | Example 32' [WO2016140884A1]
Compound class: Synthetic organic
Comment: BMS-986260 is a potent, selective and orally bioavailable TGFβR1 inhibitor, that was developed for immuno-oncology potential [1]. The chemical structure of BMS-986260 is one of those claimed in patent WO2016140884A1 (Rigel Pharmaceuticals/Bristol-Myers Squibb). The PubChem CID match was obtained using the SMILES for BMS-986260 that was generated from the structure image presented in [1].
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 1
Rotatable bonds 4
Topological polar surface area 92.03
Molecular weight 382.07
XLogP 3.21
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES OCCn1cnc(c1c1ccc2n(n1)c(C#N)cn2)c1ccc(c(c1)Cl)F
Isomeric SMILES OCCn1cnc(c1c1ccc2n(n1)c(C#N)cn2)c1ccc(c(c1)Cl)F
InChI InChI=1S/C18H12ClFN6O/c19-13-7-11(1-2-14(13)20)17-18(25(5-6-27)10-23-17)15-3-4-16-22-9-12(8-21)26(16)24-15/h1-4,7,9-10,27H,5-6H2
InChI Key VZZBCNXVZFAIQX-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
6-[5-(3-chloro-4-fluorophenyl)-3-(2-hydroxyethyl)imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carbonitrile
Synonyms
BMS986260 | compound 10 [Velaparthi et al., 2020] | Example 32' [WO2016140884A1]
Database Links
BindingDB Ligand 282825
GtoPdb PubChem SID 404859109
PubChem CID 122510453
RCSB PDB Ligand QMV
Search Google for chemical match using the InChIKey VZZBCNXVZFAIQX-UHFFFAOYSA-N
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Search UniChem for chemical match using the InChIKey VZZBCNXVZFAIQX-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone VZZBCNXVZFAIQX