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AP26113

CAT: 0013-GTR19164331-06Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19164331-06Size:50 mg
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Description
AP26113 is a potent ALK inhibitor with IC50 of 0.62 nM in a cell-free assay, demonstrated ability overcome Crizotinib resistance mediated by a L1196M mutation. Phase 2.
CAS Number
1197958-12-5
Purity
>98% (HPLC)
Solubility
Ethanol: 106 mg/mL (200.37 mM) ; DMSO: 45 mg/mL (85.06 mM)
Smiles
COC1=C (NC2=NC=C (Cl) C (NC3=CC=CC=C3P (C) (C) =O) =N2) C=CC (=C1) N1CCC (CC1) N (C) C
Molecular Formula
C26H34ClN6O2P
Molecular Weight
529.01
Storage Conditions
Storage temperature: -20°C. Stability: ≥ 2 years
Notes
For research use only.

Chemical Information

5-Chloro-N2-(4-(4-(dimethylamino)-1-piperidinyl)-2-methoxyphenyl)-N4-(2-(dimethylphosphinyl)phenyl)-2,4-pyrimidinediamine
CAS Number1197958-12-5
PubChem CID57390074
IUPAC Name5-chloro-2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyphenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
Molecular FormulaC26H34ClN6O2P
Molecular Weight529.0
XLogP4.8
Topological Polar Surface Area82.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count8
Heavy Atom Count36
Formal Charge0
Complexity733
SMILES
CN(C)C1CCN(CC1)C2=CC(=C(C=C2)NC3=NC=C(C(=N3)NC4=CC=CC=C4P(=O)(C)C)Cl)OC
InChI
InChI=1S/C26H34ClN6O2P/c1-32(2)18-12-14-33(15-13-18)19-10-11-21(23(16-19)35-3)30-26-28-17-20(27)25(31-26)29-22-8-6-7-9-24(22)36(4,5)34/h6-11,16-18H,12-15H2,1-5H3,(H2,28,29,30,31)
InChIKey
OVDSPTSBIQCAIN-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 5-Chloro-N2-(4-(4-(dimethylamino)-1-piperidinyl)-2-methoxyphenyl)-N4-(2-(dimethylphosphinyl)phenyl)-2,4-pyrimidinediamine
CAS: 1197958-12-5
CID: 57390074
Formula: C26H34ClN6O2P
MW: 529.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight529.0
XLogP34.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count8
Exact Mass528.2169390
Monoisotopic Mass528.2169390
Topological Polar Surface Area82.6 Ų
Heavy Atom Count36
Formal Charge0
Complexity733
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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