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ABBV-167

CAT: 0013-GTR19189728Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19189728Size:5 mg
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Description
ABBV-167 is a phosphate prodrug designed to enhance the bioavailability of venetoclax, a potent BCL-2 inhibitor. It is used in preclinical research to study apoptosis in hematological cancers, facilitating both in vitro cellular assays and in vivo pharmacokinetic studies.
CAS Number
1351456-78-4
Field of Research
Cell Biology
Smiles
CC1 (C) CCC (CN2CCN (CC2) c2ccc (C (=O) NS (=O) (=O) c3ccc (NCC4CCOCC4) c (c3) N (=O) =O) c (Oc3cn (COP (O) (O) =O) c4nccc4c3) c2) =C (C1) c1ccc (Cl) cc1 |c:63|
Molecular Formula
C46H53ClN7O11PS
Molecular Weight
978.45
Storage Conditions
-20°C
Notes
For research use only.

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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