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CAY10682

CAT: 0931-T36192-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-T36192-02Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1542066-74-9
Target
NF-κB, MDM-2/p53, Others
Related Pathways
NF-κB, Others, Apoptosis
Bioactivity
(±) -Nutlin-3 blocks the interaction of p53 with its negative regulator Mdm2 (IC50 = 90 nM), inducing the expression of p53-regulated genes and blocking the growth of tumor xenografts in vivo. CAY10682 is a pyrrolo[3,4c]pyrazole derivative that inhibits the p53-Mdm2 interaction as potently as (±) -nutlin-3 (Ki = 83 nM) and also dose-dependently reduces activation of the NF-κB pathway. It specifically prevents phosphorylation of IκBα by the kinases IKKα, IKKβ, and IKK (IC50s = 80.5, 78.2, and 57.1 μM, respectively) . CAY10682 blocks the growth of cancer cells in vitro (IC50s = 2-6 μM) and inhibits the growth of A549 cell xenografts in mice without significantly reducing body weight.
Smiles
C(CCN1C=CN=C1)N2C(C3=C(N(CC4=CC=C(F)C=C4)N=C3C5=CC=CC=C5)C2=O)C6=CC=C(Br)C=C6
Molecular Formula
C30H25BrFN5O
Molecular Weight
570.45
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

5-(3-(1H-imidazol-1-yl)propyl)-4-(4-bromophenyl)-1-(4-fluorobenzyl)-3-phenyl-4,5-dihydropyrrolo(3,4-c)pyrazol-6(1H)-one

has antineoplastic activity; structure in first source

CAS Number1542066-74-9
PubChem CID90401380
IUPAC Name4-(4-bromophenyl)-1-[(4-fluorophenyl)methyl]-5-(3-imidazol-1-ylpropyl)-3-phenyl-4H-pyrrolo[3,4-d]pyrazol-6-one
Molecular FormulaC30H25BrFN5O
Molecular Weight570.5
XLogP5.4
Topological Polar Surface Area56
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count8
Heavy Atom Count38
Formal Charge0
Complexity783
SMILES
C1=CC=C(C=C1)C2=NN(C3=C2C(N(C3=O)CCCN4C=CN=C4)C5=CC=C(C=C5)Br)CC6=CC=C(C=C6)F
InChI
InChI=1S/C30H25BrFN5O/c31-24-11-9-23(10-12-24)28-26-27(22-5-2-1-3-6-22)34-37(19-21-7-13-25(32)14-8-21)29(26)30(38)36(28)17-4-16-35-18-15-33-20-35/h1-3,5-15,18,20,28H,4,16-17,19H2
InChIKey
WBTRUQGSTZSFSK-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 5-(3-(1H-imidazol-1-yl)propyl)-4-(4-bromophenyl)-1-(4-fluorobenzyl)-3-phenyl-4,5-dihydropyrrolo(3,4-c)pyrazol-6(1H)-one
CAS: 1542066-74-9
CID: 90401380
Formula: C30H25BrFN5O
MW: 570.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight570.5
XLogP35.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count8
Exact Mass569.12265
Monoisotopic Mass569.12265
Topological Polar Surface Area56 Ų
Heavy Atom Count38
Formal Charge0
Complexity783
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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