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AZ3451

CAT: 0013-GTR19156346-09Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19156346-09Size:100 mg
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Description
AZ3451 is an allosteric antagonist of protease-activated receptor-2 (PAR2, IC50: 23 nM) .
CAS Number
2100284-59-9
Purity
>98% (HPLC)
Solubility
DMSO: 80 mg/mL (140 mM) ; Water: Insoluble
Smiles
C[C@@H] (C1CCCCC1) n1c (-c (cc2OCOc2c2) c2Br) nc2c1ccc (C (Nc (cc1) ccc1C#N) =O) c2
Molecular Formula
C30H27BrN4O3
Molecular Weight
571.46
Storage Conditions
Storage temperature: -20°C. Stability: ≥ 2 years
Notes
For research use only.

Chemical Information

AZ3451

AZ3451 is a member of the class of benzimidazoles that is 1H-benzimidazole substituted by (1S)-1-cyclohexylethyl, 6-bromo-1,3-benzodioxol-5-yl, and 4-(cyanoanilino)acyl groups at positions 1, 2 and 5, respectively. It is an allosteric modulator of protease-activated receptor 2 (IC50 = 23 nM) and exhibits anti-osteoarthritis properties. It has a role as an autophagy inducer, a PAR2 negative allosteric modulator and an anti-inflammatory agent. It is a secondary carboxamide, a nitrile, a member of benzimidazoles, an organobromine compound and a member of benzodioxoles.

CAS Number2100284-59-9
PubChem CID126961335
IUPAC Name2-(6-bromo-1,3-benzodioxol-5-yl)-N-(4-cyanophenyl)-1-[(1S)-1-cyclohexylethyl]benzimidazole-5-carboxamide
Molecular FormulaC30H27BrN4O3
Molecular Weight571.5
XLogP6.9
Topological Polar Surface Area89.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Heavy Atom Count38
Formal Charge0
Complexity882
SMILES
C[C@@H](C1CCCCC1)N2C3=C(C=C(C=C3)C(=O)NC4=CC=C(C=C4)C#N)N=C2C5=CC6=C(C=C5Br)OCO6
InChI
InChI=1S/C30H27BrN4O3/c1-18(20-5-3-2-4-6-20)35-26-12-9-21(30(36)33-22-10-7-19(16-32)8-11-22)13-25(26)34-29(35)23-14-27-28(15-24(23)31)38-17-37-27/h7-15,18,20H,2-6,17H2,1H3,(H,33,36)/t18-/m0/s1
InChIKey
FJAOGFGHTPYADT-SFHVURJKSA-N
Chemical Structure
2D Structure
2D structure of AZ3451
CAS: 2100284-59-9
CID: 126961335
Formula: C30H27BrN4O3
MW: 571.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight571.5
XLogP36.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Exact Mass570.12665
Monoisotopic Mass570.12665
Topological Polar Surface Area89.2 Ų
Heavy Atom Count38
Formal Charge0
Complexity882
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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