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ALK-IN-1

CAT: 0804-HY-13464-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-13464-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
ALK-IN-1 (Brigatinib analog) is a highly selective ALK kinase inhibitor. ALK-IN-1 can be used in the study of cancer[1].
CAS Number
1197958-12-5
Product Name Alternative
Brigatinib analog
UNSPSC
12352005
Hazard Statement
H302, H315, H319, H335
Target
Anaplastic lymphoma kinase (ALK)
Type
Reference compound
Related Pathways
Protein Tyrosine Kinase/RTK
Applications
Cancer-Kinase/protease
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/ALK-IN-1.html
Purity
99.94
Solubility
DMSO : 50 mg/mL (ultrasonic)
Smiles
CP(C)(C1=CC=CC=C1NC2=NC(NC3=CC=C(N4CCC(N(C)C)CC4)C=C3OC)=NC=C2Cl)=O
Molecular Formula
C26H34ClN6O2P
Molecular Weight
529.01
Precautions
H302, H315, H319, H335
References & Citations
[1]Yihan W, et al. Phosphorus Derivatives as Kinase Inhibitors. US20140066406A1. 2014-03-06.
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

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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Alternative Products

CatalogName
A1367-10ALK-IN-1
305597-01ALK-1
T212575-01ALK ligand-1
T72931-01TRK/ALK-IN-1
341799-01ALK-1 discontinued
MBS3840749-01ALK inhibitor 1
C30105-01ALK-1 Antibody
MBS5766026ALK/ROS1-IN-1
T79392-01ALK/EGFR-IN-1

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