General Information of Drug (ID: DM8ZA6K)

Drug Name
WRR-99
Synonyms
WRR-99; N-[3-CARBOXY-2-HYDROXY-PROPIONYL]-D-HOMOPHENYLALANYL-AMINO-2-METHYLBUTANE; AC1NRCYX; DB03573; (3S)-3-hydroxy-4-[[(2R)-1-(3-methylbutylamino)-1-oxo-4-phenylbutan-2-yl]amino]-4-oxobutanoic acid; (3S)-3-hydroxy-4-({(2R)-1-[(3-methylbutyl)amino]-1-oxo-4-phenylbutan-2-yl}amino)-4-oxobutanoic acid; (3S)-3-hydroxy-3-{[(1R)-1-[(3-methylbutyl)carbamoyl]-3-phenylpropyl]carbamoyl}propanoic acid
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 364.4
Logarithm of the Partition Coefficient (xlogp) 1.8
Rotatable Bond Count (rotbonds) 11
Hydrogen Bond Donor Count (hbonddonor) 4
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C19H28N2O5
IUPAC Name
(3S)-3-hydroxy-4-[[(2R)-1-(3-methylbutylamino)-1-oxo-4-phenylbutan-2-yl]amino]-4-oxobutanoic acid
Canonical SMILES
CC(C)CCNC(=O)[C@@H](CCC1=CC=CC=C1)NC(=O)[C@H](CC(=O)O)O
InChI
InChI=1S/C19H28N2O5/c1-13(2)10-11-20-18(25)15(9-8-14-6-4-3-5-7-14)21-19(26)16(22)12-17(23)24/h3-7,13,15-16,22H,8-12H2,1-2H3,(H,20,25)(H,21,26)(H,23,24)/t15-,16+/m1/s1
InChIKey
KVZMXOVSHIMGNA-CVEARBPZSA-N
Cross-matching ID
PubChem CID
5289258
DrugBank ID
DB03573
TTD ID
D0B5IL

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Cathepsin F (CTSF) TTJOKD1 CATF_HUMAN Inhibitor [1]
Trypanosoma Cruzipain (Trypano CYSP) TTEAID7 CYSP_TRYCR Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 How many drug targets are there Nat Rev Drug Discov. 2006 Dec;5(12):993-6.