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ALK/ROS1-IN-1

CAT: 0804-HY-130794Size: 1 EachDry Ice: NoHazardous: No
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Description
ALK/ROS1-IN-1 (compound 2e) is a potent and selective anti crizotinib-resistant ALK/ROS1 dual inhibitor, with IC50s of 0.174 μM and 0.530 μM for ALK and ROS1 enzyme, respectively.
CAS Number
2365497-07-8
UNSPSC
12352005
Target
Anaplastic lymphoma kinase (ALK) ; ROS Kinase
Type
Reference compound
Related Pathways
Protein Tyrosine Kinase/RTK
Applications
Cancer-Kinase/protease
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/alk-ros1-in-1.html
Solubility
10 mM in DMSO
Smiles
O=C([C@H]1CCCN(C2=CC(NC3=CC=C(N4CCNCC4)C=C3OC)=NC=C2)C1)NCC5=CC=C(OC(F)(F)F)C=C5
Molecular Formula
C30H35F3N6O3
Molecular Weight
584.63
References & Citations
[1]Liu S, et al. Design, synthesis and biological evaluations of 2-amino-4- (1-piperidine) pyridine derivatives as novel anti crizotinib-resistant ALK/ROS1 dual inhibitors. Eur J Med Chem. 2019 Oct 1;179:358-375.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

Alk/ros1-IN-1
CAS Number2365497-07-8
PubChem CID146014467
IUPAC Name(3S)-1-[2-(2-methoxy-4-piperazin-1-ylanilino)-4-pyridinyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-3-carboxamide
Molecular FormulaC30H35F3N6O3
Molecular Weight584.6
XLogP4.7
Topological Polar Surface Area91
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count11
Rotatable Bond Count9
Heavy Atom Count42
Formal Charge0
Complexity840
SMILES
COC1=C(C=CC(=C1)N2CCNCC2)NC3=NC=CC(=C3)N4CCC[C@@H](C4)C(=O)NCC5=CC=C(C=C5)OC(F)(F)F
InChI
InChI=1S/C30H35F3N6O3/c1-41-27-17-23(38-15-12-34-13-16-38)6-9-26(27)37-28-18-24(10-11-35-28)39-14-2-3-22(20-39)29(40)36-19-21-4-7-25(8-5-21)42-30(31,32)33/h4-11,17-18,22,34H,2-3,12-16,19-20H2,1H3,(H,35,37)(H,36,40)/t22-/m0/s1
InChIKey
JQWJRFOFKDLCQB-QFIPXVFZSA-N
Chemical Structure
2D Structure
2D structure of Alk/ros1-IN-1
CAS: 2365497-07-8
CID: 146014467
Formula: C30H35F3N6O3
MW: 584.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight584.6
XLogP34.7
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count11
Rotatable Bond Count9
Exact Mass584.27227349
Monoisotopic Mass584.27227349
Topological Polar Surface Area91 Ų
Heavy Atom Count42
Formal Charge0
Complexity840
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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MBS5766026ALK/ROS1-IN-1
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