Synonyms:
Status: Phase 3
Entry Type: Small molecule
Molecule Category: UNKNOWN
ATC: J01EA03
UNII: 42445HUU0O

Structure

InChI Key HWJPWWYTGBZDEG-UHFFFAOYSA-N
Smile COc1cc(Cc2cnc(N)nc2N)c2c(c1OC)OC(C1CC1)C=C2
InChI
InChI=1S/C19H22N4O3/c1-24-15-8-11(7-12-9-22-19(21)23-18(12)20)13-5-6-14(10-3-4-10)26-16(13)17(15)25-2/h5-6,8-10,14H,3-4,7H2,1-2H3,(H4,20,21,22,23)

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H22N4O3
Molecular Weight 354.41
AlogP 2.43
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 105.51
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 26.0

Pharmacology

Action Mechanism of Action Reference
INHIBITOR Bacterial dihydrofolate reductase inhibitor PubMed PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Oxidoreductase
- 2-27 - 0-1 -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Infections 3 D007239 ClinicalTrials
Skin Diseases 3 D012871 ClinicalTrials
Pneumonia, Ventilator-Associated 2 D053717 ClinicalTrials

Related Entries

MCS

Cross References

Resources Reference
CAS NUMBER 192314-93-5
ChEBI 131751
ChEMBL CHEMBL134561
DrugBank DB06358
DrugCentral 4573
FDA SRS 42445HUU0O
Guide to Pharmacology 10820
PubChem 213043
SureChEMBL SCHEMBL379386