Synonyms:
Status: Phase 1
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: 5L84K4IEN9

Structure

InChI Key CLGCHUKGBICQTE-UHFFFAOYSA-N
Smile Cc1nc(-c2cnn(C)c2-c2ccc(C(F)(F)F)cn2)c2c(N3CCC3)ncnn12
InChI
InChI=1S/C19H17F3N8/c1-11-27-15(17-18(29-6-3-7-29)24-10-26-30(11)17)13-9-25-28(2)16(13)14-5-4-12(8-23-14)19(20,21)22/h4-5,8-10H,3,6-7H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H17F3N8
Molecular Weight 414.4
AlogP 3.12
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 3.0
Polar Surface Area 77.03
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 30.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Phosphodiesterase Phosphodiesterase 2 Phosphodiesterase 2A
- 1-2 - 4 -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Schizophrenia 1 D012559 ClinicalTrials
Migraine Disorders 1 D008881 ClinicalTrials

Cross References

Resources Reference
CAS NUMBER 1394033-54-5
ChEMBL CHEMBL3092562
DrugBank DB14885
FDA SRS 5L84K4IEN9
PubChem 60143346
SureChEMBL SCHEMBL11971205
ZINC ZINC000103257178