Details of the Drug

General Information of Drug (ID: DMWDE9A)

Drug Name
PMID15300839C17
Synonyms GTPL715; BDBM50193413
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 438.6
Logarithm of the Partition Coefficient (xlogp) 4.9
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C25H30N2O3S
IUPAC Name
4-methoxy-N-[(1R,2R)-2-(1-naphthalen-1-ylethylamino)cyclohexyl]benzenesulfonamide
Canonical SMILES
CC(C1=CC=CC2=CC=CC=C21)N[C@@H]3CCCC[C@H]3NS(=O)(=O)C4=CC=C(C=C4)OC
InChI
InChI=1S/C25H30N2O3S/c1-18(22-11-7-9-19-8-3-4-10-23(19)22)26-24-12-5-6-13-25(24)27-31(28,29)21-16-14-20(30-2)15-17-21/h3-4,7-11,14-18,24-27H,5-6,12-13H2,1-2H3/t18?,24-,25-/m1/s1
InChIKey
AKPJKVQQBSNRID-XTEKXTAFSA-N
Cross-matching ID
PubChem CID
44415153
TTD ID
D0Z5HX

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Extracellular calcium-sensing receptor (CASR) TTBUYHA CASR_HUMAN Antagonist [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Extracellular calcium-sensing receptor (CASR) DTT CASR 5.81E-02 -0.03 -0.19
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 N(1)-Arylsulfonyl-N(2)-(1-(1-naphthyl)ethyl)-1,2-diaminocyclohexanes: a new class of calcilytic agents acting at the calcium-sensing receptor. Chembiochem. 2004 Aug 6;5(8):1131-6.