ARS-1620   Click here for help

GtoPdb Ligand ID: 10383

Synonyms: ARS1620 | example 227 [US9840516B2]
PDB Ligand
Compound class: Synthetic organic
Comment: ARS-1620 was designed to target mutated KRASG12C in cancer [1]. It binds covalently to GDP-bound KRASG12C and traps it in the inactive conformation. Structurally ARS-1620 is the S-atropisomer. It represents a pharmacological tool that is suitable for use in in vitro and in vivo experiments to further explore KRAS dependency in KRAS mutant cancers. The chemical structure is claimed in Araxes Pharma's patent US9840516B2
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 1
Rotatable bonds 4
Topological polar surface area 69.56
Molecular weight 430.1
XLogP 4.34
No. Lipinski's rules broken 0
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Canonical SMILES C=CC(=O)N1CCN(CC1)c1ncnc2c1cc(Cl)c(c2F)c1c(O)cccc1F
Isomeric SMILES C=CC(=O)N1CCN(CC1)c1ncnc2c1cc(Cl)c(c2F)c1c(O)cccc1F
InChI InChI=1S/C21H17ClF2N4O2/c1-2-16(30)27-6-8-28(9-7-27)21-12-10-13(22)17(19(24)20(12)25-11-26-21)18-14(23)4-3-5-15(18)29/h2-5,10-11,29H,1,6-9H2
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
Synonyms Click here for help
ARS1620 | example 227 [US9840516B2]
Database Links Click here for help
GtoPdb PubChem SID 384403662
PubChem CID 137003167
RCSB PDB Ligand 91S
Search Google for chemical match using the InChIKey ZRPZPNYZFSJUPA-UHFFFAOYSA-N
Search Google for chemicals with the same backbone ZRPZPNYZFSJUPA
UniChem Compound Search for chemical match using the InChIKey ZRPZPNYZFSJUPA-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey ZRPZPNYZFSJUPA-UHFFFAOYSA-N