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]
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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

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

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