T16Ainh-A01   Click here for help

GtoPdb Ligand ID: 13563

Synonyms: T16Ainh-01
Compound class: Synthetic organic
Comment: T16Ainh-A01 is a small molecule TMEM16A (ANO1) inhibitor [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 7
Hydrogen bond donors 2
Rotatable bonds 8
Topological polar surface area 142.75
Molecular weight 416.52
XLogP 1.24
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
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Canonical SMILES CCC1=C(C)N=C(NC1=O)SCC(=O)NC2=NC(=CS2)C3=CC=C(C=C3)OC
Isomeric SMILES O=C(NC1=NC(C2=CC=C(OC)C=C2)=CS1)CSC3=NC(C)=C(CC)C(N3)=O
InChI InChI=1S/C19H20N4O3S2/c1-4-14-11(2)20-18(23-17(14)25)28-10-16(24)22-19-21-15(9-27-19)12-5-7-13(26-3)8-6-12/h5-9H,4,10H2,1-3H3,(H,20,23,25)(H,21,22,24)
InChI Key QSIYTNYMBWYHAA-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-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acetamide
Synonyms Click here for help
T16Ainh-01
Database Links Click here for help
CAS Registry No. 552309-42-9 (source: PubChem)
ChEMBL Ligand CHEMBL1299863
GtoPdb PubChem SID 504705382
PubChem CID 135460621
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UniChem Compound Search for chemical match using the InChIKey QSIYTNYMBWYHAA-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey QSIYTNYMBWYHAA-UHFFFAOYSA-N