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VB-82252

CAT: 1410-M13463Size: 1 EachDry Ice: NoHazardous: No
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Description
VB-82252 is a highly potent, orally active inhibitor of C. difficile toxins TcdA and TcdB, potently inhibits UDP glucose hydrolysis activity of TcdB (IC50=32 nM) .
CAS Number
2170004-34-7
Stability
≥ 2 years
Purity
>98% (HPLC)
Weight
614.406
Molecular Formula
C29H20Cl2F3N5O3
Notes
Research use only, not for human use.
Receptor
Antibacterial

Chemical Information

(R)-2-Chloro-4-((8-chloro-2,5-dioxo-3-(pyridin-2-ylmethyl)-1,2,3,5-tetrahydro-4H-benzo[e][1,4]diazepin-4-yl)methyl)-N-(5-(trifluoromethyl)pyridin-2-yl)benzamide
CAS Number2170004-34-7
PubChem CID132214222
IUPAC Name2-chloro-4-[[(3R)-8-chloro-2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydro-1,4-benzodiazepin-4-yl]methyl]-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide
Molecular FormulaC29H20Cl2F3N5O3
Molecular Weight614.4
XLogP5.1
Topological Polar Surface Area104
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count6
Heavy Atom Count42
Formal Charge0
Complexity991
SMILES
C1=CC=NC(=C1)C[C@@H]2C(=O)NC3=C(C=CC(=C3)Cl)C(=O)N2CC4=CC(=C(C=C4)C(=O)NC5=NC=C(C=C5)C(F)(F)F)Cl
InChI
InChI=1S/C29H20Cl2F3N5O3/c30-18-6-8-21-23(12-18)37-27(41)24(13-19-3-1-2-10-35-19)39(28(21)42)15-16-4-7-20(22(31)11-16)26(40)38-25-9-5-17(14-36-25)29(32,33)34/h1-12,14,24H,13,15H2,(H,37,41)(H,36,38,40)/t24-/m1/s1
InChIKey
IVFOGNZMILRBLR-XMMPIXPASA-N
Chemical Structure
2D Structure
2D structure of (R)-2-Chloro-4-((8-chloro-2,5-dioxo-3-(pyridin-2-ylmethyl)-1,2,3,5-tetrahydro-4H-benzo[e][1,4]diazepin-4-yl)methyl)-N-(5-(trifluoromethyl)pyridin-2-yl)benzamide
CAS: 2170004-34-7
CID: 132214222
Formula: C29H20Cl2F3N5O3
MW: 614.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight614.4
XLogP35.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count6
Exact Mass613.0895294
Monoisotopic Mass613.0895294
Topological Polar Surface Area104 Ų
Heavy Atom Count42
Formal Charge0
Complexity991
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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