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
Structure
3D MOL 2D MOL
#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
ChEBI ID
CHEMBL12998
CAS Number
159182-43-1
TTD ID
D04YJU
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug
Drug Pharmacogenomic Perturbation (DPP)NEW Click to Jump to the Detailed DPP Information of This Drug

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 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
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
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

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.