Details of the Drug

General Information of Drug (ID: DMRWZX6)

Drug Name
PMID20690647C5a
Synonyms Cbz-Leu-D,L-Phe-CONH-(CH(2))(3)-adenin-9-yl; GTPL8615; BDBM50326304
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 614.7
Logarithm of the Partition Coefficient (xlogp) 3.5
Rotatable Bond Count (rotbonds) 16
Hydrogen Bond Donor Count (hbonddonor) 4
Hydrogen Bond Acceptor Count (hbondacc) 9
Chemical Identifiers
Formula
C32H38N8O5
IUPAC Name
benzyl N-[(2S)-1-[[4-[3-(6-aminopurin-9-yl)propylamino]-3,4-dioxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
Canonical SMILES
CC(C)C[C@@H](C(=O)NC(CC1=CC=CC=C1)C(=O)C(=O)NCCCN2C=NC3=C(N=CN=C32)N)NC(=O)OCC4=CC=CC=C4
InChI
InChI=1S/C32H38N8O5/c1-21(2)16-25(39-32(44)45-18-23-12-7-4-8-13-23)30(42)38-24(17-22-10-5-3-6-11-22)27(41)31(43)34-14-9-15-40-20-37-26-28(33)35-19-36-29(26)40/h3-8,10-13,19-21,24-25H,9,14-18H2,1-2H3,(H,34,43)(H,38,42)(H,39,44)(H2,33,35,36)/t24?,25-/m0/s1
InChIKey
OVLNPOAZKHQAAD-BBMPLOMVSA-N
Cross-matching ID
PubChem CID
46930721
TTD ID
D0T4FT

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Calpain-2 (CAPN2) TTG5QB7 CAN2_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Calpain-2 (CAPN2) DTT CAPN2 5.15E-14 0.35 1.04
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Peptidyl alpha-ketoamides with nucleobases, methylpiperazine, and dimethylaminoalkyl substituents as calpain inhibitors. J Med Chem. 2010 Sep 9;53(17):6326-36.