Details of the Drug

General Information of Drug (ID: DMP761U)

Drug Name

WRR-112

Synonyms

WRR-112; N-[3-CARBOXY-2-HYDROXY-PROPIONYL]-L-HOMOPHENYLALANYL-AMINO-2-METHYLBUTANE; AC1NRD12; DB03691; (3S)-3-hydroxy-4-({(2S)-1-[(3-methylbutyl)amino]-1-oxo-4-phenylbutan-2-yl}amino)-4-oxobutanoic acid; (3S)-3-hydroxy-3-{[(1S)-1-[(3-methylbutyl)carbamoyl]-3-phenylpropyl]carbamoyl}propanoic acid; (3S)-3-hydroxy-4-[[(2S)-1-(3-methylbutylamino)-1-oxo-4-phenylbutan-2-yl]amino]-4-oxobutanoic acid

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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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-[[(2S)-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-/m0/s1
InChIKey: KVZMXOVSHIMGNA-HOTGVXAUSA-N

Cross-matching ID

PubChem CID: 5289294
DrugBank ID: DB03691
TTD ID: D0T0IX

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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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.