Details of the Drug

General Information of Drug (ID: DMJVTQN)

Drug Name
NB-598
Synonyms
KIRGLCXNEVICOG-SOFGYWHQSA-N; 131060-14-5; NB 598; CHEMBL27885; (E)-3-[(3,3'-Bithiophen)-5-ylmethoxy]-N-(6,6-dimethyl-2-hepten-4-ynyl)-N-ethylbenzylamine; (2E)-N-({3-[([3,3'-bithiophen]-5-yl)methoxy]phenyl}methyl)-N-ethyl-6,6-dimethylhept-2-en-4-yn-1-amine; AC1O5YMV; SCHEMBL9454494; C27H31NOS2; GTPL3103; SCHEMBL9454490; (E)-N-ethyl-6,6-dimethyl-N-[[3-[(4-thiophen-3-ylthiophen-2-yl)methoxy]phenyl]methyl]hept-2-en-4-yn-1-amine; ZINC2003883; BCP28146; EX-A1748; BDBM50032850; 3914AH; AKOS030526399; CS-1274; NCGC00165845-01
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 449.7
Logarithm of the Partition Coefficient (xlogp) 7.2
Rotatable Bond Count (rotbonds) 10
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C27H31NOS2
IUPAC Name
(E)-N-ethyl-6,6-dimethyl-N-[[3-[(4-thiophen-3-ylthiophen-2-yl)methoxy]phenyl]methyl]hept-2-en-4-yn-1-amine
Canonical SMILES
CCN(C/C=C/C#CC(C)(C)C)CC1=CC(=CC=C1)OCC2=CC(=CS2)C3=CSC=C3
InChI
InChI=1S/C27H31NOS2/c1-5-28(14-8-6-7-13-27(2,3)4)18-22-10-9-11-25(16-22)29-19-26-17-24(21-31-26)23-12-15-30-20-23/h6,8-12,15-17,20-21H,5,14,18-19H2,1-4H3/b8-6+
InChIKey
KIRGLCXNEVICOG-SOFGYWHQSA-N
Cross-matching ID
PubChem CID
6443223
ChEBI ID
CHEMBL27885
CAS Number
131060-14-5
TTD ID
D0I3XW
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Squalene monooxygenase (SQLE) TTE14XG ERG1_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 monooxygenase (SQLE) DTT SQLE 7.14E-03 0.45 2.51
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Squalene epoxidase as hypocholesterolemic drug target revisited. Prog Lipid Res. 2003 Jan;42(1):37-50.