Synonyms
Status
Molecule Category Free-form
ATC G04BE09
UNII UCE6F4125H
EPA CompTox DTXSID3048318

Structure

InChI Key SECKRCOLJRRGGV-UHFFFAOYSA-N
Smiles CCCc1nc(C)c2c(=O)nc(-c3cc(S(=O)(=O)N4CCN(CC)CC4)ccc3OCC)[nH]n12
InChI
InChI=1S/C23H32N6O4S/c1-5-8-20-24-16(4)21-23(30)25-22(26-29(20)21)18-15-17(9-10-19(18)33-7-3)34(31,32)28-13-11-27(6-2)12-14-28/h9-10,15H,5-8,11-14H2,1-4H3,(H,25,26,30)

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H32N6O4S
Molecular Weight 488.61
AlogP 2.07
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 8.0
Polar Surface Area 112.9
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 34.0

Pharmacology

Cross References

Resources Reference
ChEBI 46295
ChEMBL CHEMBL1520
DrugBank DB00862
DrugCentral 2809
FDA SRS UCE6F4125H
Human Metabolome Database HMDB0015000
Guide to Pharmacology 7320
PDB VDN
PharmGKB PA10229
PubChem 135400189
SureChEMBL SCHEMBL5772
ZINC ZINC000018324776