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
• #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
  CAS Number: 131060-14-5
  TTD ID: D0I3XW

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 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

References

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