Details of the Drug

General Information of Drug (ID: DMTZ3A6)

Drug Name
BMS-196085
Synonyms
BMS-196085; UNII-FM0D5L3W03; FM0D5L3W03; CHEMBL322862; 170686-10-9; SCHEMBL7042488; BDBM50106829; Methanesulfonamide, N-(5-((1R)-2-(((1R)-1-(4-(difluoromethoxy)phenyl)-2-phenylethyl)amino)-1-hydroxyethyl)-2-hydroxyphenyl)-; Methanesulfonamide, N-(5-(2-((1-(4-(difluoromethoxy)phenyl)-2-phenylethyl)amino)-1-hydroxyethyl)-2-hydroxyphenyl)-, (R-(R*,R*))-; N-(5-{(R)-2-[(R)-1-(4-Difluoromethoxy-phenyl)-2-phenyl-ethylamino]-1-hydroxy-ethyl}-2-hydroxy-phenyl)-methanesulfonamide
Indication
Disease Entry ICD 11 Status REF
Diabetic complication 5A2Y Phase 1 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 492.5
Logarithm of the Partition Coefficient (xlogp) 3.7
Rotatable Bond Count (rotbonds) 11
Hydrogen Bond Donor Count (hbonddonor) 4
Hydrogen Bond Acceptor Count (hbondacc) 9
Chemical Identifiers
Formula
C24H26F2N2O5S
IUPAC Name
N-[5-[(1R)-2-[[(1R)-1-[4-(difluoromethoxy)phenyl]-2-phenylethyl]amino]-1-hydroxyethyl]-2-hydroxyphenyl]methanesulfonamide
Canonical SMILES
CS(=O)(=O)NC1=C(C=CC(=C1)[C@H](CN[C@H](CC2=CC=CC=C2)C3=CC=C(C=C3)OC(F)F)O)O
InChI
InChI=1S/C24H26F2N2O5S/c1-34(31,32)28-21-14-18(9-12-22(21)29)23(30)15-27-20(13-16-5-3-2-4-6-16)17-7-10-19(11-8-17)33-24(25)26/h2-12,14,20,23-24,27-30H,13,15H2,1H3/t20-,23+/m1/s1
InChIKey
XWLVOJZVWRCRMD-OFNKIYASSA-N
Cross-matching ID
PubChem CID
9870286
ChEBI ID
CHEMBL322862
CAS Number
170686-10-9
TTD ID
D07NFW
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Adrenergic receptor beta-3 (ADRB3) TTMXGCW ADRB3_HUMAN Inhibitor [2]
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Molecular Expression Atlas of This Drug

The Studied Disease Diabetic complication
ICD Disease Classification 5A2Y
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Adrenergic receptor beta-3 (ADRB3) DTT ADRB3 7.81E-01 0.02 0.16
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 BMS-196085: a potent and selective full agonist of the human beta(3) adrenergic receptor. Bioorg Med Chem Lett. 2001 Dec 3;11(23):3041-4.
2 Arylpropanolamines: selective beta3 agonists arising from strategies to mitigate phase I metabolic transformations. Bioorg Med Chem Lett. 2007 Aug 1;17(15):4290-6.