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MBX3135

CAT: 0931-T86867-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-T86867-02Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1636878-36-8
Target
Antibacterial
Related Pathways
Microbiology/Virology
Bioactivity
MBX3135, an efflux pump inhibitor, can enhance the efficacy of antibiotics by targeting the AcrB in bacteria. MBX3135 is applicable to research on infections and antibiotics [1].
Smiles
C(#N)C1=C2C(=C(N=C1SCCC3=CC=C(NC(C=C)=O)C=C3)N4CC(C)OC(C)C4)COC(C)(C)C2
Molecular Formula
C28H34N4O3S
Molecular Weight
506.66
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

N-[4-[2-[[5-cyano-8-(2,6-dimethylmorpholin-4-yl)-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl]sulfanyl]ethyl]phenyl]prop-2-enamide
CAS Number1636878-36-8
PubChem CID117687172
IUPAC NameN-[4-[2-[[5-cyano-8-(2,6-dimethylmorpholin-4-yl)-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl]sulfanyl]ethyl]phenyl]prop-2-enamide
Molecular FormulaC28H34N4O3S
Molecular Weight506.7
XLogP4.4
Topological Polar Surface Area113
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count7
Heavy Atom Count36
Formal Charge0
Complexity811
SMILES
CC1CN(CC(O1)C)C2=NC(=C(C3=C2COC(C3)(C)C)C#N)SCCC4=CC=C(C=C4)NC(=O)C=C
InChI
InChI=1S/C28H34N4O3S/c1-6-25(33)30-21-9-7-20(8-10-21)11-12-36-27-23(14-29)22-13-28(4,5)34-17-24(22)26(31-27)32-15-18(2)35-19(3)16-32/h6-10,18-19H,1,11-13,15-17H2,2-5H3,(H,30,33)
InChIKey
NFJHNJQFJCYWCB-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of N-[4-[2-[[5-cyano-8-(2,6-dimethylmorpholin-4-yl)-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl]sulfanyl]ethyl]phenyl]prop-2-enamide
CAS: 1636878-36-8
CID: 117687172
Formula: C28H34N4O3S
MW: 506.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight506.7
XLogP34.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count7
Exact Mass506.23516213
Monoisotopic Mass506.23516213
Topological Polar Surface Area113 Ų
Heavy Atom Count36
Formal Charge0
Complexity811
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
GTR19234997-01MBX3135

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