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]
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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
CAS Number: 170686-10-9
TTD ID: D07NFW

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 Interaction Atlas (MIA)

MIA Detail

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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)

MEA Detail

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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.