Synonyms
Status
Molecule Category Free-form
ATC J01DE01
UNII 807PW4VQE3
EPA CompTox DTXSID70873208

Structure

InChI Key HVFLCNVBZFFHBT-ZKDACBOMSA-N
Smiles CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+]3(C)CCCC3)CS[C@H]12)c1csc(N)n1
InChI
InChI=1S/C19H24N6O5S2/c1-25(5-3-4-6-25)7-10-8-31-17-13(16(27)24(17)14(10)18(28)29)22-15(26)12(23-30-2)11-9-32-19(20)21-11/h9,13,17H,3-8H2,1-2H3,(H3-,20,21,22,26,28,29)/b23-12-/t13-,17-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H24N6O5S2
Molecular Weight 480.57
AlogP -1.28
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 7.0
Polar Surface Area 150.04
Molecular species ACID
Aromatic Rings 1.0
Heavy Atoms 32.0

Related Entries

Cross References

Resources Reference
ChEBI 478164
ChEMBL CHEMBL186
DrugBank DB01413
DrugCentral 535
FDA SRS 807PW4VQE3
Human Metabolome Database HMDB0015483
Guide to Pharmacology 10772
KEGG C08111
PharmGKB PA164754876
PubChem 5479537
SureChEMBL SCHEMBL65720