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ALK/ROS1-IN-1

CAT: 0931-T10286-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T10286-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2365497-07-8
Target
ROS Kinase, ALK, Others
Related Pathways
Tyrosine Kinase/Adaptors, Angiogenesis, Others
Bioactivity
ALK/ROS1-IN-1 is a potent and selective anti-crizotinib-resistant ALK/ROS1 dual inhibitor (IC50s: 0.530 μM and 0.174 μM for ROS1 and ALK enzyme) .
Smiles
N(C1=CC(=CC=N1)N2C[C@@H](C(NCC3=CC=C(OC(F)(F)F)C=C3)=O)CCC2)C4=C(OC)C=C(C=C4)N5CCNCC5
Molecular Formula
C30H35F3N6O3
Molecular Weight
584.63
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

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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Alternative Products

CatalogName
HY-130794ALK/ROS1-IN-1
HY-170418ALK/ROS1-IN-5
HY-157391ALK/ROS1-IN-3
HY-160172ALK/ROS1-IN-4
HY-160172AALK/ROS1-IN-4 (hydrate)
GTR19261879-01ALK/ROS1-IN-4 hydrate
MBS5810295ALK/ROS1 Inhibitor 2e HCL
ZTV-Z-2203-50FlexISH® ALK/ROS1 DistinguISHTM Probe
MBS5804182ROS1-IN-1
575079-01ROS1

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