Details of the Drug

General Information of Drug (ID: DMBTV20)

Drug Name
PMID19899765C22
Synonyms GTPL6562; BDBM50303326
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): 3 Molecular Weight (mw) 667.7
Logarithm of the Partition Coefficient (xlogp) 5.2
Rotatable Bond Count (rotbonds) 16
Hydrogen Bond Donor Count (hbonddonor) 5
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C37H38N3O7P
IUPAC Name
(2S)-2-[[2-benzyl-3-[hydroxy-[(1R)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphoryl]propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
Canonical SMILES
C1=CC=C(C=C1)C[C@H](NC(=O)OCC2=CC=CC=C2)P(=O)(CC(CC3=CC=CC=C3)C(=O)N[C@@H](CC4=CNC5=CC=CC=C54)C(=O)O)O
InChI
InChI=1S/C37H38N3O7P/c41-35(39-33(36(42)43)22-29-23-38-32-19-11-10-18-31(29)32)30(20-26-12-4-1-5-13-26)25-48(45,46)34(21-27-14-6-2-7-15-27)40-37(44)47-24-28-16-8-3-9-17-28/h1-19,23,30,33-34,38H,20-22,24-25H2,(H,39,41)(H,40,44)(H,42,43)(H,45,46)/t30?,33-,34+/m0/s1
InChIKey
WWTBZEKOSBFBEM-SPWPXUSOSA-N
Cross-matching ID
PubChem CID
45485268
ChEBI ID
CHEMBL571153
TTD ID
D0F8AR
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Endothelin-converting enzyme 1 (ECE1) TTQ9RYT ECE1_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Phosphinic tripeptides as dual angiotensin-converting enzyme C-domain and endothelin-converting enzyme-1 inhibitors. J Med Chem. 2010 Jan 14;53(1):208-20.