Structure

InChI Key INDBQLZJXZLFIT-UHFFFAOYSA-N
Smile COc1cc(NC(C)CCCN)c2ncccc2c1
InChI
InChI=1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H21N3O
Molecular Weight 259.35
AlogP 2.78
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 60.17
Molecular species BASE
Aromatic Rings 2.0
Heavy Atoms 19.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Oxidoreductase
- 7500 - - -
Enzyme Transferase
- 2900 - - -
Transporter Primary active transporter ATP-binding cassette ABCB subfamily
- 32700-53120 - - -
Transporter
- 32700-53120 - - -
Unclassified protein
- 6200-75000 - - 81-94

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Malaria 4 D008288 ClinicalTrials
Malaria, Falciparum 3 D016778 ClinicalTrials
Malaria, Vivax 3 D016780 ClinicalTrials
Pneumonia, Pneumocystis 3 D011020 ClinicalTrials
Severe Acute Respiratory Syndrome 2 D045169 ClinicalTrials
Glucosephosphate Dehydrogenase Deficiency 1 D005955 ClinicalTrials
Obesity 1 D009765 ClinicalTrials

Related Entries

Scaffolds

Salt
UNKNOWN

Cross References

Resources Reference
CAS NUMBER 90-34-6
ChEBI 8405
ChEMBL CHEMBL506
DrugBank DB01087
DrugCentral 2266
EPA CompTox DTXSID8023509
FDA SRS MVR3634GX1
Human Metabolome Database HMDB0015219
Guide to Pharmacology 9952
KEGG C07627
PharmGKB PA451103
PubChem 4908
SureChEMBL SCHEMBL22207