Structure

InChI Key SRZNHPXWXCNNDU-IXOPCIAXSA-N
Smile CO[C@@]1(NC(=O)C2SC(=C(C(N)=O)C(=O)O)S2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21
InChI
InChI=1S/C17H17N7O8S4/c1-23-16(20-21-22-23)34-4-5-3-33-15-17(32-2,14(31)24(15)7(5)11(29)30)19-9(26)13-35-12(36-13)6(8(18)25)10(27)28/h13,15H,3-4H2,1-2H3,(H2,18,25)(H,19,26)(H,27,28)(H,29,30)/b12-6-/t13?,15-,17+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H17N7O8S4
Molecular Weight 575.63
AlogP -1.4
Hydrogen Bond Acceptor 14.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 9.0
Polar Surface Area 219.93
Molecular species ACID
Aromatic Rings 1.0
Heavy Atoms 36.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Transporter Primary active transporter ATP-binding cassette ABCC subfamily
- 79000 - - -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Cholecystitis 1 D002764 ClinicalTrials
Osteomyelitis 0 D010019 ClinicalTrials

Related Entries

MCS

Scaffolds

Salt

Cross References

Resources Reference
CAS NUMBER 69712-56-7
ChEBI 3499
ChEMBL CHEMBL474579
DrugBank DB01330
DrugCentral 547
EPA CompTox DTXSID1022762
FDA SRS 48SPP0PA9Q
Human Metabolome Database HMDB0015425
Guide to Pharmacology 10936
KEGG C06886
SureChEMBL SCHEMBL61376