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[ CAS No. 174671-46-6 ] {[proInfo.proName]}

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Chemical Structure| 174671-46-6
Chemical Structure| 174671-46-6
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Product Citations

Brett H. Pogostin ; Samuel X. Wu ; Michael J. Swierczynski , et al. DOI:

Abstract: Maintaining safe and potent pharmaceutical drug levels is often challenging. Multidomain peptides (MDPs) assemble into supramolecular hydrogels with a well-defined, highly porous nanostructure that makes them attractive for drug delivery, yet their ability to extend release is typically limited by rapid drug diffusion. To overcome this challenge, we developed self-assembling boronate ester release (SABER) MDPs capable of engaging in dynamic covalent bonding with payloads containing boronic acids (BAs). As examples, we demonstrate that SABER hydrogels can prolong the release of five BA-containing small-molecule drugs as well as BA-modified insulin and antibodies. Pharmacokinetic studies revealed that SABER hydrogels extended the therapeutic effect of ganfeborole from days to weeks, preventing Mycobacterium tuberculosis growth better than repeated oral administration in an infection model. Similarly, SABER hydrogels extended insulin activity, maintaining normoglycemia for six days in diabetic mice after a single injection. These results suggest that SABER hydrogels present broad potential for clinical translation.

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Product Details of [ 174671-46-6 ]

CAS No. :174671-46-6 MDL No. :MFCD10699483
Formula : C7H6BFO2 Boiling Point : -
Linear Structure Formula :- InChI Key :LFQDNHWZDQTITF-UHFFFAOYSA-N
M.W : 151.93 Pubchem ID :11499245
Synonyms :
AN-2690
Chemical Name :AN-2690

Calculated chemistry of [ 174671-46-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 0
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 39.0
TPSA : 29.46 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.49 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 1.04
Log Po/w (WLOGP) : 0.31
Log Po/w (MLOGP) : 0.65
Log Po/w (SILICOS-IT) : 0.69
Consensus Log Po/w : 0.54

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.84
Solubility : 2.19 mg/ml ; 0.0144 mol/l
Class : Very soluble
Log S (Ali) : -1.25
Solubility : 8.56 mg/ml ; 0.0564 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.14
Solubility : 1.11 mg/ml ; 0.00729 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.77

Safety of [ 174671-46-6 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:
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