Merestinib dihydrochloride

CAT: 0931-T15808-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:0931-T15808-01Size:10 mg

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

1206801-37-7

Target

Discoidin Domain Receptor (DDR), c-Met/HGFR, ROS Kinase, FLT, TAM Receptor, Tyrosine Kinases

Related Pathways

Angiogenesis, Tyrosine Kinase/Adaptors

Bioactivity

Merestinib dihydrochloride (LY2801653 dihydrochloride) is an orally available kinase inhibitor with antitumor activity that inhibits MET, AXL, RON, and MKNK1/2, and inhibits the growth of NTRK fusion-carrying tumors.

Smiles

Cc1ccc(C(=O)Nc2ccc(Oc3cc4cnn(C)c4cc3-c3cn[nH]c3)c(F)c2)c(=O)n1-c1ccc(F)cc1.Cl.Cl

Molecular Formula

C30H24Cl2F2N6O3

Molecular Weight

625.45

Shipping Conditions

Ice Packs

Storage Temperature

-20°C

Chemical Information

Merestinib dihydrochloride

CAS Number	1206801-37-7
PubChem CID	71604306
IUPAC Name	N-[3-fluoro-4-[1-methyl-6-(1H-pyrazol-4-yl)indazol-5-yl]oxyphenyl]-1-(4-fluorophenyl)-6-methyl-2-oxopyridine-3-carboxamide;dihydrochloride
Molecular Formula	C30H24Cl2F2N6O3
Molecular Weight	625.4
Topological Polar Surface Area	105
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	6
Heavy Atom Count	43
Formal Charge	0
Complexity	1050

SMILES

CC1=CC=C(C(=O)N1C2=CC=C(C=C2)F)C(=O)NC3=CC(=C(C=C3)OC4=C(C=C5C(=C4)C=NN5C)C6=CNN=C6)F.Cl.Cl

InChI

InChI=1S/C30H22F2N6O3.2ClH/c1-17-3-9-23(30(40)38(17)22-7-4-20(31)5-8-22)29(39)36-21-6-10-27(25(32)12-21)41-28-11-18-16-35-37(2)26(18)13-24(28)19-14-33-34-15-19;;/h3-16H,1-2H3,(H,33,34)(H,36,39);2*1H

InChIKey

NNYNNMGUBHQQLZ-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1206801-37-7

CID: 71604306

Formula: C30H24Cl2F2N6O3

MW: 625.4

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	625.4
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	6
Exact Mass	624.1255004
Monoisotopic Mass	624.1255004
Topological Polar Surface Area	105 Å²
Heavy Atom Count	43
Formal Charge	0
Complexity	1050
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	3
Compound Is Canonicalized	Yes

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