PUMOSETRAG

Search structure
Synonyms:
Status: Phase 2
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: 1G26B32139

Structure
InChI Key AFUWQWYPPZFWCO-LBPRGKRZSA-N
Smile O=C(N[C@H]1CN2CCC1CC2)c1c[nH]c2ccsc2c1=O
InChI
InChI=1S/C15H17N3O2S/c19-13-10(7-16-11-3-6-21-14(11)13)15(20)17-12-8-18-4-1-9(12)2-5-18/h3,6-7,9,12H,1-2,4-5,8H2,(H,16,19)(H,17,20)/t12-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H17N3O2S
Molecular Weight 303.39
AlogP 1.41
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 65.2
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 21.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Cytochrome P450 Cytochrome P450 family 3 Cytochrome P450 family 3A Cytochrome P450 3A4
- 9300 - - -
Ion channel Ligand-gated ion channel 5HT3 receptor
5-9 - - - -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Gastroesophageal Reflux 2 D005764 ClinicalTrials
Irritable Bowel Syndrome 2 D043183 ClinicalTrials

Cross References

Resources Reference
CAS NUMBER 153062-94-3
ChEMBL CHEMBL1643880
DrugBank DB12402
EPA CompTox DTXSID70165211
FDA SRS 1G26B32139
PubChem 154104
SureChEMBL SCHEMBL390615
ZINC ZINC000000016869
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