GS 6201

Search structure
Synonyms:
Status: Phase 1
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: 67CKV7X08G

Structure
InChI Key KOYXXLLNCXWUNF-UHFFFAOYSA-N
Smile CCCn1c(=O)c2[nH]c(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)nc2n(CC)c1=O
InChI
InChI=1S/C21H21F3N6O2/c1-3-8-30-19(31)16-18(29(4-2)20(30)32)27-17(26-16)14-10-25-28(12-14)11-13-6-5-7-15(9-13)21(22,23)24/h5-7,9-10,12H,3-4,8,11H2,1-2H3,(H,26,27)

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H21F3N6O2
Molecular Weight 446.43
AlogP 3.25
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 90.5
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 32.0

Pharmacology

Action Mechanism of Action Reference
ANTAGONIST Adenosine A2b receptor antagonist
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
- - - -
Enzyme Kinase Protein Kinase AGC protein kinase group AGC protein kinase RSK family AGC protein kinase RSK subfamily
- - - 6309.57 -
Enzyme Kinase Protein Kinase CAMK protein kinase group CAMK protein kinase RSKb family CAMK protein kinase RSKb subfamily
- - - 6309.57 -
Enzyme Kinase Protein Kinase CK1 protein kinase group CK1 protein kinase CK1 family CK1 protein kinase CK1-g
- - - 6309.57 -
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase CDK family CMGC protein kinase CDC2 subfamily
- - - 5011.87 -
Enzyme Kinase Protein Kinase Other protein kinase group Other protein kinase PLK family
- - - 3981.07 -
Enzyme Kinase Protein Kinase TKL protein kinase group TKL protein kinase IRAK family
- - - 7943.28 -
Enzyme Transferase
- - - - 13.77
Enzyme
- - - 3981.07
Epigenetic regulator Eraser Histone deacetylase HDAC class IIb
- - - - 2.86-101.22
Ion channel Ligand-gated ion channel 5HT3 receptor
- - - -
Membrane receptor Family A G protein-coupled receptor Peptide receptor (family A GPCR) Short peptide receptor (family A GPCR) Opioid receptor
- - - -
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Acetylcholine receptor
- - - -
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Adrenergic receptor
- - - -
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Dopamine receptor
- - - - 0.57
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Histamine receptor
- - - -
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Serotonin receptor
- - - - 10.25
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Nucleotide-like receptor (family A GPCR) Adenosine receptor
- - - 8.3-22 -
Membrane receptor
- - - 8.3-22
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC06 neurotransmitter transporter family
- - - -

Related Entries

Scaffolds

Cross References

Resources Reference
ChEMBL CHEMBL260933
DrugBank DB05936
FDA SRS 67CKV7X08G
Guide to Pharmacology 5615
SureChEMBL SCHEMBL238694
ZINC ZINC000029055563
CONTENTS