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VNPP433-3β

CAT: 0931-T88141-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T88141-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1630820-51-7
Target
Apoptosis, Androgen Receptor, MNK, Molecular Glues
Related Pathways
PROTAC, MAPK, Endocrinology/Hormones, Apoptosis
Bioactivity
VNPP433-3β acts as a molecular glue degrader, targeting the androgen receptor (AR) and its splice variants (AR-Vs) as well as MAP kinase-interacting serine/threonine protein kinase Mnk1/2. It effectively inhibits the proliferation of cancer cells LNCaP, C4-2B, and CWR22Rv1, with GI50 values of 0.2, 0.3, and 0.31 μM, respectively. Additionally, VNPP433-3β shows favorable pharmacokinetics in CD-1 mice and suppresses tumor growth in the CWR22Rv1 xenograft mouse model.
Smiles
C[C@@]12[C@]([C@]3([C@](CC1)([C@]4(C)C(=CC3)C[C@H](CC4)N5C=CN=C5)[H])[H])(CC=C2N6C=7C(N=C6)=CC=CC7)[H]
Molecular Formula
C29H34N4
Molecular Weight
438.61
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

VNPP433-3beta
CAS Number1630820-51-7
PubChem CID85468997
IUPAC Name1-[(3S,8R,9S,10R,13S,14S)-3-imidazol-1-yl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]benzimidazole
Molecular FormulaC29H34N4
Molecular Weight438.6
XLogP5.6
Topological Polar Surface Area35.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Heavy Atom Count33
Formal Charge0
Complexity849
SMILES
C[C@]12CC[C@@H](CC1=CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC=C4N5C=NC6=CC=CC=C65)C)N7C=CN=C7
InChI
InChI=1S/C29H34N4/c1-28-13-11-21(32-16-15-30-18-32)17-20(28)7-8-22-23-9-10-27(29(23,2)14-12-24(22)28)33-19-31-25-5-3-4-6-26(25)33/h3-7,10,15-16,18-19,21-24H,8-9,11-14,17H2,1-2H3/t21-,22-,23-,24-,28-,29-/m0/s1
InChIKey
LKIKZGJOIUJYGD-IRGTZXILSA-N
Chemical Structure
2D Structure
2D structure of VNPP433-3beta
CAS: 1630820-51-7
CID: 85468997
Formula: C29H34N4
MW: 438.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight438.6
XLogP35.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Exact Mass438.27834710
Monoisotopic Mass438.27834710
Topological Polar Surface Area35.6 Ų
Heavy Atom Count33
Formal Charge0
Complexity849
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
GTR19234077-01VNPP433-3β
HY-160777AVNPP433-3β (dihydrochloride)
HY-160777BVNPP433-3β (hydrochloride)
PC68253,3,3-Trifluoropropyl 3,3,3-trifluoropropanoate
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