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OSMI-1

CAT: 0127-BUP12905-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP12905-02Size:5 mg
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CAS Number
1681056-61-0
Purity
=95%
Smiles
COc1ccccc1C(NS(=O)(=O)c1ccc2[nH]c(=O)ccc2c1)C(=O)N(Cc1ccco1)Cc1cccs1

Chemical Information

(alphaR)-alpha-(((1,2-Dihydro-2-oxo-6-quinolinyl)sulfonyl)amino)-N-(2-furanylmethyl)-2-methoxy-N-(2-thienylmethyl)benzeneacetamide

OSMI-1 is a sulfonamide resulting from the formal condensation of the sulfonic acid group of 2-oxo-1,2-dihydroquinoline-6-sulfonic acid with the primary amino group of (2R)-2-amino-N-(2-furylmethyl)-2-(2-methoxyphenyl)-N-(2-thienylmethyl)acetamide. OSMI-1 is a cell permeable inhibitor of O-linked beta-N-acetylglucosamine transferase (O-GlcNAc transferase, OGT). It has a role as an EC 2.4.1.255 (protein O-GlcNAc transferase) inhibitor and an EC 2.* (transferase) inhibitor. It is a tertiary carboxamide, a member of furans, a member of quinolines, a member of thiophenes, a sulfonamide and an aromatic ether.

CAS Number1681056-61-0
PubChem CID118634407
IUPAC Name(2R)-N-(furan-2-ylmethyl)-2-(2-methoxyphenyl)-2-[(2-oxo-1H-quinolin-6-yl)sulfonylamino]-N-(thiophen-2-ylmethyl)acetamide
Molecular FormulaC28H25N3O6S2
Molecular Weight563.6
XLogP3.3
Topological Polar Surface Area155
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count10
Heavy Atom Count39
Formal Charge0
Complexity1000
SMILES
COC1=CC=CC=C1[C@H](C(=O)N(CC2=CC=CO2)CC3=CC=CS3)NS(=O)(=O)C4=CC5=C(C=C4)NC(=O)C=C5
InChI
InChI=1S/C28H25N3O6S2/c1-36-25-9-3-2-8-23(25)27(28(33)31(17-20-6-4-14-37-20)18-21-7-5-15-38-21)30-39(34,35)22-11-12-24-19(16-22)10-13-26(32)29-24/h2-16,27,30H,17-18H2,1H3,(H,29,32)/t27-/m1/s1
InChIKey
IYIGLWQQAMROOF-HHHXNRCGSA-N
Chemical Structure
2D Structure
2D structure of (alphaR)-alpha-(((1,2-Dihydro-2-oxo-6-quinolinyl)sulfonyl)amino)-N-(2-furanylmethyl)-2-methoxy-N-(2-thienylmethyl)benzeneacetamide
CAS: 1681056-61-0
CID: 118634407
Formula: C28H25N3O6S2
MW: 563.6
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight563.6
XLogP33.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count10
Exact Mass563.11847787
Monoisotopic Mass563.11847787
Topological Polar Surface Area155 Ų
Heavy Atom Count39
Formal Charge0
Complexity1000
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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