TMinh-23   Click here for help

GtoPdb Ligand ID: 13561

Synonyms: compound 10bm [PMID: 28493701] | TMinh-23
Compound class: Synthetic organic
Comment: TMinh-23 is a small molecule TMEM16A (ANO1) inhibitor [1-2].
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 4
Hydrogen bond donors 2
Rotatable bonds 6
Topological polar surface area 83.5
Molecular weight 457.33
XLogP 3.69
No. Lipinski's rules broken 0

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)

SMILES / InChI / InChIKey
Click here for help
Canonical SMILES CC1=C(C=CC=C1)NC(=O)C2=C(NC(=O)C(Br)(F)F)SC3=C2CCCCC3
Isomeric SMILES CC1=C(NC(=O)C2=C(NC(=O)C(F)(F)Br)SC3=C2CCCCC3)C=CC=C1
InChI InChI=1S/C19H19BrF2N2O2S/c1-11-7-5-6-9-13(11)23-16(25)15-12-8-3-2-4-10-14(12)27-17(15)24-18(26)19(20,21)22/h5-7,9H,2-4,8,10H2,1H3,(H,23,25)(H,24,26)
InChI Key VLFFBQAZZDJCHK-UHFFFAOYSA-N

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)

Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
2-[(2-bromo-2,2-difluoroacetyl)amino]-N-(2-methylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
Synonyms Click here for help
compound 10bm [PMID: 28493701] | TMinh-23
Database Links Click here for help
CAS Registry No. 2098490-06-1 (source: PubChem)
ChEMBL Ligand CHEMBL4074929
GtoPdb PubChem SID 504705380
PubChem CID 129897070
Search Google for chemical match using the InChIKey VLFFBQAZZDJCHK-UHFFFAOYSA-N
Search Google for chemicals with the same backbone VLFFBQAZZDJCHK
UniChem Compound Search for chemical match using the InChIKey VLFFBQAZZDJCHK-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey VLFFBQAZZDJCHK-UHFFFAOYSA-N