Structure

InChI Key BLSQLHNBWJLIBQ-OZXSUGGESA-N
Smiles CC(C)N1CCN(c2ccc(OC[C@H]3CO[C@](Cn4cncn4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1
InChI
InChI=1S/C26H31Cl2N5O3/c1-19(2)31-9-11-32(12-10-31)21-4-6-22(7-5-21)34-14-23-15-35-26(36-23,16-33-18-29-17-30-33)24-8-3-20(27)13-25(24)28/h3-8,13,17-19,23H,9-12,14-16H2,1-2H3/t23-,26-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H31Cl2N5O3
Molecular Weight 532.47
AlogP 4.46
Hydrogen Bond Acceptor 8.0
Number of Rotational Bond 8.0
Polar Surface Area 64.88
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 36.0

Pharmacology

Mechanism of Action Action Reference
Cytochrome P450 51 inhibitor INHIBITOR PubMed PubMed DailyMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Oxidoreductase
- 410 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Rattus norvegicus
- 410 - - -
Trypanosoma cruzi
400 - - - -

Related Entries

Cross References

Resources Reference
ChEBI 82980
ChEMBL CHEMBL1306
DrugBank DB00251
FDA SRS 0KJ2VE664U
Human Metabolome Database HMDB0014396
KEGG C08080
PharmGKB PA164768834
PubChem 480953
SureChEMBL SCHEMBL23165
ZINC ZINC000003873936