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ABBV-167

CAT: 0804-HY-142209-04Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-142209-04Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
ABBV-167 is a phosphate proagent of the BCL-2 inhibitor venetoclax.
CAS Number
1351456-78-4
UNSPSC
12352005
Target
Bcl-2 Family
Type
Reference compound
Related Pathways
Apoptosis
Applications
Cancer-programmed cell death
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/abbv-167.html
Purity
98.10
Solubility
DMSO : 100 mg/mL (ultrasonic)
Smiles
CC1(CCC(CN2CCN(CC2)C3=CC(OC4=CN(C5=NC=CC5=C4)COP(O)(O)=O)=C(C=C3)C(NS(=O)(C6=CC([N+]([O-])=O)=C(C=C6)NCC7CCOCC7)=O)=O)=C(C1)C8=CC=C(C=C8)Cl)C
Molecular Formula
C46H53ClN7O11PS
Molecular Weight
978.45
References & Citations
[1]Salem AH, et al. Expanding the Repertoire for "Large Small Molecules": Prodrug ABBV-167 Efficiently Converts to Venetoclax with Reduced Food Effect in Healthy Volunteers. Mol Cancer Ther. 2021 Jun;20 (6) :999-1008.
Shipping Conditions
Room Temperature
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

Abbv-167
CAS Number1351456-78-4
PubChem CID54755012
IUPAC Name[5-[5-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylcarbamoyl]phenoxy]pyrrolo[2,3-b]pyridin-7-yl]methyl dihydrogen phosphate
Molecular FormulaC46H53ClN7O11PS
Molecular Weight978.4
XLogP3.9
Topological Polar Surface Area239
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count15
Rotatable Bond Count15
Heavy Atom Count67
Formal Charge0
Complexity1880
SMILES
CC1(CCC(=C(C1)C2=CC=C(C=C2)Cl)CN3CCN(CC3)C4=CC(=C(C=C4)C(=O)NS(=O)(=O)C5=CC(=C(C=C5)NCC6CCOCC6)[N+](=O)[O-])OC7=CN(C8=NC=CC8=C7)COP(=O)(O)O)C
InChI
InChI=1S/C46H53ClN7O11PS/c1-46(2)15-11-34(40(26-46)32-3-5-35(47)6-4-32)28-51-17-19-52(20-18-51)36-7-9-39(43(24-36)65-37-23-33-12-16-48-44(33)53(29-37)30-64-66(58,59)60)45(55)50-67(61,62)38-8-10-41(42(25-38)54(56)57)49-27-31-13-21-63-22-14-31/h3-10,12,16,23-25,29,31,49H,11,13-15,17-22,26-28,30H2,1-2H3,(H,50,55)(H2,58,59,60)
InChIKey
CLQLTQZFOGFNCT-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Abbv-167
CAS: 1351456-78-4
CID: 54755012
Formula: C46H53ClN7O11PS
MW: 978.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight978.4
XLogP33.9
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count15
Rotatable Bond Count15
Exact Mass977.2949914
Monoisotopic Mass977.2949914
Topological Polar Surface Area239 Ų
Heavy Atom Count67
Formal Charge0
Complexity1880
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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