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XMD8-87

CAT: 0013-GTR19164215-02Size: 2 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19164215-02Size:2 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
XMD8-87 (Ack1 inhibitor B19) is a potent Ack1 inhibitor with Kd of 15 nM, inhibits EGF-induced autophosphorylation in HEK293 cells at 2 uM; completely inhibits A549 cancer cell growth, and partially inhibited EGF-stimulated cancer cell growth at 10 uM; XMD8-87 is a potent, selective Ack1 (TNK2) inhibitor with IC50 of 1.9 uM in ELISA assays; potently block proliferation of TNK2 mutant cell lines, shows IC50s of 38 nM and 113 nM for the D163E and R806Q mutations. (In Vitro) :XMD8-87 potently inhibits the growth of the TNK2 mutant expressing cell lines while having little or no effect on the control cells out to the highest tested concentrations (1,000 nM) . XMD8-87 has IC50s of 38 nM and 113 nM for the D163E and R806Q mutations. The effects of XMD8-87 on TNK2 cell lines are largely due to on-target effects on TNK2. Auto-phosphorylation of overexpressed TNK2 mutants could be blocked with TNK2 inhibitor XMD8-87.
CAS Number
1234480-46-6
Product Name Alternative
Ack1 inhibitor B19
Purity
>98% (HPLC)
Solubility
DMSO: 65 mg/mL (145.89 mM) Ethanol: 5 mg/mL (11.2 mM) Water: <1 mg/mL (< 1 mg/ml refers to the product slightly soluble or insoluble)
Smiles
C1=NC (NC2=CC=C (N3CCN (C) CC3) C=C2OC) =NC2N (C) C3C=CC=CC=3C (=O) NC1=2
Molecular Formula
C24H27N7O2
Molecular Weight
445.527
Storage Conditions
Storage temperature: -20°C. Stability: ≥ 2 years
Notes
For research use only.
Other Product Names
2- ((2-methoxy-4- (4-methylpiperazin-1-yl) phenyl) amino) -11-methyl-5,11-dihydro-6H-benzo[e]pyrimido[5,4-b][1,4]diazepin-6-one

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

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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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