Structure

InChI Key QMTKNJZIWGTNTE-LMOVPXPDSA-N
Smile COC(=O)CC[C@@H]1N=C(c2ccccn2)c2cc(Br)ccc2-n2c(C)cnc21.O=S(=O)(O)c1ccccc1
InChI
InChI=1S/C21H19BrN4O2.C6H6O3S/c1-13-12-24-21-17(7-9-19(27)28-2)25-20(16-5-3-4-10-23-16)15-11-14(22)6-8-18(15)26(13)21;7-10(8,9)6-4-2-1-3-5-6/h3-6,8,10-12,17H,7,9H2,1-2H3;1-5H,(H,7,8,9)/t17-;/m0./s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H25BrN4O5S
Molecular Weight 597.49
AlogP 4.18
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 4.0
Polar Surface Area 69.37
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 28.0

Pharmacology

Action Mechanism of Action Reference
POSITIVE ALLOSTERIC MODULATOR GABA-A receptor; anion channel positive allosteric modulator FDA

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Pain 3 D010146 ClinicalTrials

Related Entries

Scaffolds

Cross References

Resources Reference
ChEMBL CHEMBL4594301
FDA SRS 280XQ6482H
PubChem 23658607
SureChEMBL SCHEMBL1539505