Details of the Drug

General Information of Drug (ID: DMUID46)

Drug Name
A-87049
Synonyms A-87049; CHEMBL445618; BDBM50058945; (1S,2S,3S,4S)-3,4-Bis-[(4-phenoxy-benzyl)-propyl-carbamoyl]-cyclobutane-1,2-dicarboxylic acid
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 3 Molecular Weight (mw) 678.8
Logarithm of the Partition Coefficient (xlogp) 5.8
Rotatable Bond Count (rotbonds) 16
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C40H42N2O8
IUPAC Name
(1S,2S,3S,4S)-3,4-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1,2-dicarboxylic acid
Canonical SMILES
CCCN(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(CCC)CC4=CC=C(C=C4)OC5=CC=CC=C5
InChI
InChI=1S/C40H42N2O8/c1-3-23-41(25-27-15-19-31(20-16-27)49-29-11-7-5-8-12-29)37(43)33-34(36(40(47)48)35(33)39(45)46)38(44)42(24-4-2)26-28-17-21-32(22-18-28)50-30-13-9-6-10-14-30/h5-22,33-36H,3-4,23-26H2,1-2H3,(H,45,46)(H,47,48)/t33-,34-,35-,36-/m0/s1
InChIKey
PNOGMVDDWILAMR-ZYADHFCISA-N
Cross-matching ID
PubChem CID
9810076
TTD ID
D04KDA

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

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.