6H05

Ligand id: 8023

Name: 6H05

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 1
Rotatable bonds 13
Topological polar surface area 128.55
Molecular weight 475.12
XLogP 3.09
No. Lipinski's rules broken 1

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
1-{2-[(4-chlorophenyl)sulfanyl]acetyl}-N-(2-{[2-(dimethylamino)ethyl]disulfanyl}ethyl)piperidine-4-carboxamide
Synonyms
S7330
Database Links
PubChem CID 73443124
Search Google for chemical match using the InChIKey WEEYMZOUPNIHLG-UHFFFAOYSA-N
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Search UniChem for chemical match using the InChIKey WEEYMZOUPNIHLG-UHFFFAOYSA-N
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Comments
This compound exists in the trifluoroacetic acid form (PubChem CID 86208069). 6H05 is a selective allosteric inhibitor of oncogenic KRASG12C [1]. 6H05 was used as the reference compound in the development of K-Ras(G12C) inhibitor 6, K-Ras(G12C) inhibitor 9 and K-Ras(G12C) inhibitor 12 [1].