Details of the Drug

General Information of Drug (ID: DMRVAH1)

Drug Name

WRR-204

Synonyms

AC1NRDI1; (3S)-5-phenyl-3-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentane-1-sulfonic 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 is unavailable

2D MOL

#Ro5 Violations (Lipinski): 3

Molecular Weight (mw)

600.7

Logarithm of the Partition Coefficient (xlogp)

6.7

Rotatable Bond Count (rotbonds)

16

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C34H36N2O6S
IUPAC Name: phenyl (3S)-5-phenyl-3-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentane-1-sulfonate
Canonical SMILES: C1=CC=C(C=C1)CC[C@@H](CCS(=O)(=O)OC2=CC=CC=C2)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)OCC4=CC=CC=C4
InChI: InChI=1S/C34H36N2O6S/c37-33(32(25-28-15-7-2-8-16-28)36-34(38)41-26-29-17-9-3-10-18-29)35-30(22-21-27-13-5-1-6-14-27)23-24-43(39,40)42-31-19-11-4-12-20-31/h1-20,30,32H,21-26H2,(H,35,37)(H,36,38)/t30-,32-/m0/s1
InChIKey: SUGQHICXCRBQOI-CDZUIXILSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Trypanosoma Cruzipain (Trypano CYSP)	TTEAID7	CYSP_TRYCR	Inhibitor	[1]

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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.