Details of the Drug

General Information of Drug (ID: DMX59E8)

Drug Name
S-18326
Synonyms Acetyl-D-phenylalanyl-N-(cyclopentyl)-glycyl-L-1-boroarginine
Indication
Disease Entry ICD 11 Status REF
Myocardial infarction BA41-BA43 Discontinued in Phase 1 [1]
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski):
2		 Molecular Weight 488.4
Logarithm of the Partition Coefficient Not Available
Rotatable Bond Count 13
Hydrogen Bond Donor Count 6
Hydrogen Bond Acceptor Count 6
Chemical Identifiers
Formula
C23H37BN6O5
IUPAC Name
[(1R)-1-[[2-[[(2R)-2-acetamido-3-phenylpropanoyl]-cyclopentylamino]acetyl]amino]-4-(diaminomethylideneamino)butyl]boronic acid
Canonical SMILES
B([C@H](CCCN=C(N)N)NC(=O)CN(C1CCCC1)C(=O)[C@@H](CC2=CC=CC=C2)NC(=O)C)(O)O
InChI
InChI=1S/C23H37BN6O5/c1-16(31)28-19(14-17-8-3-2-4-9-17)22(33)30(18-10-5-6-11-18)15-21(32)29-20(24(34)35)12-7-13-27-23(25)26/h2-4,8-9,18-20,34-35H,5-7,10-15H2,1H3,(H,28,31)(H,29,32)(H4,25,26,27)/t19-,20+/m1/s1
InChIKey
XSHCQGJMSFRKKN-UXHICEINSA-N
Cross-matching ID
PubChem CID
9891654
TTD ID
D0H2ZQ

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Coagulation factor IIa (F2) TT6L509 THRB_HUMAN Inhibitor [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800004736)
2 Drugs@FDA. U.S. Food and Drug Administration. U.S. Department of Health & Human Services. 2015