Details of the Drug

General Information of Drug (ID: DM3ARWX)

Drug Name
PMID9216829C5m
Synonyms GTPL3098; BDBM50058948
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) 706.8
Logarithm of the Partition Coefficient (xlogp) 6.7
Rotatable Bond Count (rotbonds) 16
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C42H46N2O8
IUPAC Name
(1S,2S,3S,4S)-3,4-bis[2-methylpropyl-[(4-phenoxyphenyl)methyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid
Canonical SMILES
CC(C)CN(CC1=CC=C(C=C1)OC2=CC=CC=C2)C(=O)[C@H]3[C@@H]([C@@H]([C@H]3C(=O)O)C(=O)O)C(=O)N(CC4=CC=C(C=C4)OC5=CC=CC=C5)CC(C)C
InChI
InChI=1S/C42H46N2O8/c1-27(2)23-43(25-29-15-19-33(20-16-29)51-31-11-7-5-8-12-31)39(45)35-36(38(42(49)50)37(35)41(47)48)40(46)44(24-28(3)4)26-30-17-21-34(22-18-30)52-32-13-9-6-10-14-32/h5-22,27-28,35-38H,23-26H2,1-4H3,(H,47,48)(H,49,50)/t35-,36-,37-,38-/m0/s1
InChIKey
ZXCUOCHXNYWBBG-ZQWQDMLBSA-N
Cross-matching ID
PubChem CID
10818542
TTD ID
D0S4LW

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Squalene synthetase (FDFT1) TTFQEO5 FDFT_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
Squalene synthetase (FDFT1) DTT FDFT1 7.85E-01 -0.09 -0.38
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 (1 alpha, 2 beta, 3 beta, 4 alpha)-1,2-bis[N-propyl-N-(4-phenoxybenzyl) amino]carbonyl]cyclobutane-3,4-dicarboxylic acid (A-87049): a novel potent ... J Med Chem. 1997 Jul 4;40(14):2123-5.