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MRV03-037

CAT: 0013-GTR19220744-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19220744-01Size:50 mg
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Description
MRV03-037 is a selective inhibitor of the colibactin-activating peptidase ClbP. By blocking this enzyme, it prevents the biosynthesis of the bacterial genotoxin colibactin, thereby protecting eukaryotic cells from its DNA-damaging effects. This tool compound is valuable for studying colibactin's role in host-microbe interactions and colorectal cancer models in both in vitro and in vivo research settings.
CAS Number
2797066-28-3
Field of Research
Infectious Disease & Virology
Smiles
[C@@H] (NC (CCCCC) =O) (CC (N) =O) B (O) O
Molecular Formula
C9H19BN2O4
Molecular Weight
230.07
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

[(1S)-3-amino-1-(hexanoylamino)-3-oxopropyl]boronic acid
CAS Number2797066-28-3
PubChem CID165111581
IUPAC Name[(1S)-3-amino-1-(hexanoylamino)-3-oxopropyl]boronic acid
Molecular FormulaC9H19BN2O4
Molecular Weight230.07
Topological Polar Surface Area113
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count4
Rotatable Bond Count8
Heavy Atom Count16
Formal Charge0
Complexity236
SMILES
B([C@@H](CC(=O)N)NC(=O)CCCCC)(O)O
InChI
InChI=1S/C9H19BN2O4/c1-2-3-4-5-9(14)12-7(10(15)16)6-8(11)13/h7,15-16H,2-6H2,1H3,(H2,11,13)(H,12,14)/t7-/m1/s1
InChIKey
JFQHYAGISMLDGO-SSDOTTSWSA-N
Chemical Structure
2D Structure
2D structure of [(1S)-3-amino-1-(hexanoylamino)-3-oxopropyl]boronic acid
CAS: 2797066-28-3
CID: 165111581
Formula: C9H19BN2O4
MW: 230.07
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight230.07
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count4
Rotatable Bond Count8
Exact Mass230.1437873
Monoisotopic Mass230.1437873
Topological Polar Surface Area113 Ų
Heavy Atom Count16
Formal Charge0
Complexity236
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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