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BI-135585 (hydrate)

CAT: 0804-HY-105286ASize: 1 EachDry Ice: NoHazardous: No
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Description
BI-135585 hydrate is a potent, selective and orally active 11β-hydroxysteroid dehydrogenase 1 (11β-HSD1) inhibitor with an IC50 of 13 nM. BI-135585 hydrate exhibits >1000-fold selectivity over other hydroxysteroid dehydrogenases. BI-135585 hydrate can be used for type 2 diabetes research[1][2].
CAS Number
1374032-89-9
UNSPSC
12352005
Target
11β-HSD
Related Pathways
Metabolic Enzyme/Protease
Field of Research
Metabolic Disease
Smiles
CC(C)(O)C[C@@]1(C2=CC=CC=C2)OC(N(CC1)[C@H](C3=CC=C(C4=CC(N(C=C4)C)=O)C=C3)C)=O.O
Molecular Formula
C28H34N2O5
Molecular Weight
478.58
References & Citations
[1]Bradford S Hamilton, et al. Pharmacological characterization of the selective 11β-hydroxysteroid dehydrogenase 1 inhibitor, BI 135585, a clinical candidate for the treatment of type 2 diabetes. Eur J Pharmacol. 2015 Jan 5;746:50-5. |[2]Linghang Zhuang, et al. Discovery of BI 135585, an in vivo efficacious oxazinanone-based 11β hydroxysteroid dehydrogenase type 1 inhibitor. Bioorg Med Chem. 2017 Jul 15;25 (14) :3649-3657.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

BI-135585 monohydrate
CAS Number1374032-89-9
PubChem CID49803362
IUPAC Name(6S)-6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one;hydrate
Molecular FormulaC28H34N2O5
Molecular Weight478.6
Topological Polar Surface Area71.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Heavy Atom Count35
Formal Charge0
Complexity820
SMILES
C[C@@H](C1=CC=C(C=C1)C2=CC(=O)N(C=C2)C)N3CC[C@](OC3=O)(CC(C)(C)O)C4=CC=CC=C4.O
InChI
InChI=1S/C28H32N2O4.H2O/c1-20(21-10-12-22(13-11-21)23-14-16-29(4)25(31)18-23)30-17-15-28(34-26(30)32,19-27(2,3)33)24-8-6-5-7-9-24;/h5-14,16,18,20,33H,15,17,19H2,1-4H3;1H2/t20-,28-;/m0./s1
InChIKey
RYMUARXBHUNLAU-DZGIFAGBSA-N
Chemical Structure
2D Structure
2D structure of BI-135585 monohydrate
CAS: 1374032-89-9
CID: 49803362
Formula: C28H34N2O5
MW: 478.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight478.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Exact Mass478.24677219
Monoisotopic Mass478.24677219
Topological Polar Surface Area71.1 Ų
Heavy Atom Count35
Formal Charge0
Complexity820
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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