Details of the Drug

General Information of Drug (ID: DMCTFWE)

Drug Name
PMID18324760C28
Synonyms GTPL6555
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): 0 Molecular Weight (mw) 452.5
Logarithm of the Partition Coefficient (xlogp) 1.6
Rotatable Bond Count (rotbonds) 10
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C22H33N2O6P
IUPAC Name
(2S)-2-[[[(2S)-1-[(2S)-2-acetamido-4-methylpentanoyl]pyrrolidin-2-yl]-hydroxyphosphoryl]methyl]-3-phenylpropanoic acid
Canonical SMILES
CC(C)C[C@@H](C(=O)N1CCC[C@@H]1P(=O)(C[C@@H](CC2=CC=CC=C2)C(=O)O)O)NC(=O)C
InChI
InChI=1S/C22H33N2O6P/c1-15(2)12-19(23-16(3)25)21(26)24-11-7-10-20(24)31(29,30)14-18(22(27)28)13-17-8-5-4-6-9-17/h4-6,8-9,15,18-20H,7,10-14H2,1-3H3,(H,23,25)(H,27,28)(H,29,30)/t18-,19+,20+/m1/s1
InChIKey
DGMLSHVZZKUDPN-AABGKKOBSA-N
Cross-matching ID
PubChem CID
24827312
TTD ID
D0P0MP

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Angiotensin-converting enzyme 2 (ACE2) TTUI5H7 ACE2_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
Angiotensin-converting enzyme 2 (ACE2) DTT ACE2 3.93E-02 0.4 1.1
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Development of potent and selective phosphinic peptide inhibitors of angiotensin-converting enzyme 2. J Med Chem. 2008 Apr 10;51(7):2216-26.