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XMD8-87

CAT: 0013-GTR19170951-03Size: 1 ml x 10 mM (in DMSO)Dry Ice: NoHazardous: No
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CAT#:0013-GTR19170951-03Size:1 ml x 10 mM (in DMSO)
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
XMD8-87 (ACK1-B19) is a potent and selective small molecule inhibitor of TNK2 (ACK1) kinase activity, effectively blocking its autophosphorylation. This compound, along with the analog XMD16-5, suppresses oncogenic TNK2 truncation mutants and is a valuable chemical probe for studying ACK1 signaling in cancer cell lines and in vivo tumor models.
CAS Number
1234480-46-6
Product Name Alternative
ACK1-B19, Inhibitor, inhibit, XMD887, XMD-8-87, XMD8-87, XMD8 87, TNK2, Tyrosinase
Field of Research
Metabolism Research, Molecular Biology, Protein Biochemistry
Purity
97.12% (May vary between batches)
Solubility
Ethanol:5 mg/mL (11.22 mM) ; H2O:< 1 mg/mL (insoluble or slightly soluble) ; DMSO:5.33 mg/mL (11.96 mM) ;10% DMSO+40% PEG300+5% Tween 80+45% Saline:1 mg/mL (2.24 mM)
Smiles
COc1cc (ccc1Nc1ncc2NC (=O) c3ccccc3N (C) c2n1) N1CCN (C) CC1
Molecular Formula
C24H27N7O2
Molecular Weight
445.52
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

6H-Pyrimido[4,5-b][1,4]benzodiazepin-6-one, 5,11-dihydro-2-[[2-methoxy-4-(4-methyl-1-piperazinyl)phenyl]amino]-11-methyl-
CAS Number1234480-46-6
PubChem CID53322923
IUPAC Name2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-11-methyl-5H-pyrimido[4,5-b][1,4]benzodiazepin-6-one
Molecular FormulaC24H27N7O2
Molecular Weight445.5
XLogP2.9
Topological Polar Surface Area85.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count4
Heavy Atom Count33
Formal Charge0
Complexity673
SMILES
CN1CCN(CC1)C2=CC(=C(C=C2)NC3=NC=C4C(=N3)N(C5=CC=CC=C5C(=O)N4)C)OC
InChI
InChI=1S/C24H27N7O2/c1-29-10-12-31(13-11-29)16-8-9-18(21(14-16)33-3)27-24-25-15-19-22(28-24)30(2)20-7-5-4-6-17(20)23(32)26-19/h4-9,14-15H,10-13H2,1-3H3,(H,26,32)(H,25,27,28)
InChIKey
LGLHCXISMKHLIK-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 6H-Pyrimido[4,5-b][1,4]benzodiazepin-6-one, 5,11-dihydro-2-[[2-methoxy-4-(4-methyl-1-piperazinyl)phenyl]amino]-11-methyl-
CAS: 1234480-46-6
CID: 53322923
Formula: C24H27N7O2
MW: 445.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight445.5
XLogP32.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count4
Exact Mass445.22262313
Monoisotopic Mass445.22262313
Topological Polar Surface Area85.9 Ų
Heavy Atom Count33
Formal Charge0
Complexity673
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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Alternative Products

CatalogName
BA8383-5.1XMD8-87
A17134-500XMD8-87 500mg
A17134-50XMD8-87 50mg
A17134-5XMD8-87 5mg
A17134-1XMD8-87 1mg
A17134-100XMD8-87 100mg
A17134-25XMD8-87 25mg

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