SPIRAPRIL

Search structure
Synonyms:
Status: Approved (1994)
Entry Type: Small molecule
Molecule Category: UNKNOWN
ATC: C09AA11
UNII: 96U2K78I3V

Structure
InChI Key HRWCVUIFMSZDJS-SZMVWBNQSA-N
Smile CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CC2(C[C@H]1C(=O)O)SCCS2
InChI
InChI=1S/C22H30N2O5S2/c1-3-29-21(28)17(10-9-16-7-5-4-6-8-16)23-15(2)19(25)24-14-22(30-11-12-31-22)13-18(24)20(26)27/h4-8,15,17-18,23H,3,9-14H2,1-2H3,(H,26,27)/t15-,17-,18-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H30N2O5S2
Molecular Weight 466.63
AlogP 2.39
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 9.0
Polar Surface Area 95.94
Molecular species ACID
Aromatic Rings 1.0
Heavy Atoms 31.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Protease Metallo protease Metallo protease MAE clan Metallo protease M2 family
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Indications

Mesh Heading Maximum Phase Mesh ID Reference

Related Entries

Scaffolds

Cross References

Resources Reference
ChEBI 135756
ChEMBL CHEMBL431
DrugBank DB01348
DrugCentral 2474
EPA CompTox DTXSID1044300
FDA SRS 96U2K78I3V
Human Metabolome Database HMDB0015438
Guide to Pharmacology 6575
PharmGKB PA164776913
PubChem 5311447
SureChEMBL SCHEMBL17202
ZINC ZINC000004217459
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