Details of the Drug

General Information of Drug (ID: DMPWBNU)

• Drug Name: L-755507
• Synonyms: 159182-43-1; L755507; L-755,507; CHEMBL12998; 4-[[(HEXYLAMINO)CARBONYL]AMINO]-N-[4-[2-[[(2S)-2-HYDROXY-3-(4-HYDROXYPHENOXY)PROPYL]AMINO]ETHYL]PHENYL]-BENZENESULFONAMIDE; L 755507; SCHEMBL5165122; GTPL3931; MolPort-003-983-607; ZINC3939153; EX-A2397; s7974; BDBM50070156; AKOS024456983; CP-0074; CS-7782; NCGC00092331-01; HY-19334; F10055; L755507, > J-009574; L-755 507; (S)-4-(3-hexylureido)-N-(4-(2-(1-hydroxy-2-(4-hydroxyphenoxy)ethylamino)ethyl)phenyl)benzenesulfonamide
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 3:
  Molecular Weight (mw); 584.7
  Logarithm of the Partition Coefficient (xlogp); 4.3
  Rotatable Bond Count (rotbonds); 17
  Hydrogen Bond Donor Count (hbonddonor); 6
  Hydrogen Bond Acceptor Count (hbondacc); 8
• Chemical Identifiers:
  Formula: C30H40N4O6S
  IUPAC Name: 1-hexyl-3-[4-[[4-[2-[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]phenyl]sulfamoyl]phenyl]urea
  Canonical SMILES: CCCCCCNC(=O)NC1=CC=C(C=C1)S(=O)(=O)NC2=CC=C(C=C2)CCNC[C@@H](COC3=CC=C(C=C3)O)O
  InChI: InChI=1S/C30H40N4O6S/c1-2-3-4-5-19-32-30(37)33-24-10-16-29(17-11-24)41(38,39)34-25-8-6-23(7-9-25)18-20-31-21-27(36)22-40-28-14-12-26(35)13-15-28/h6-17,27,31,34-36H,2-5,18-22H2,1H3,(H2,32,33,37)/t27-/m0/s1
  InChIKey: NYYJKMXNVNFOFQ-MHZLTWQESA-N
• Cross-matching ID:
  PubChem CID: 9829836
  CAS Number: 159182-43-1
  TTD ID: D04YJU

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Adrenergic receptor beta-1 (ADRB1)	TTR6W5O	ADRB1_HUMAN	Inhibitor	[1]
Adrenergic receptor beta-2 (ADRB2)	TT2CJVK	ADRB2_HUMAN	Inhibitor	[1]
Trypanosoma Cruzipain (Trypano CYSP)	TTEAID7	CYSP_TRYCR	Inhibitor	[2]

Molecular Expression Atlas of This Drug

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Adrenergic receptor beta-2 (ADRB2)	DTT	ADRB2	4.88E-01	-0.05	-0.12
Adrenergic receptor beta-2 (ADRB2)	DTT	ADRB2	7.10E-01	0.06	0.09

References

• [1] (4-Piperidin-1-yl)phenyl amides: potent and selective human beta(3) agonists. J Med Chem. 2001 Apr 26;44(9):1456-66.
• [2] Quantitative analyses of aggregation, autofluorescence, and reactivity artifacts in a screen for inhibitors of a thiol protease. J Med Chem. 2010 Jan 14;53(1):37-51.