EGFR/HER2/TS-IN-2

CAT: 0931-T63532-01Size: 25 mgDry Ice: NoHazardous: No

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CAT#:0931-T63532-01Size:25 mg

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

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CAS Number

2444364-04-7

Target

Others, DNA/RNA Synthesis, EGFR

Related Pathways

Others, Angiogenesis, Tyrosine Kinase/Adaptors, DNA Damage/DNA Repair, Cell Cycle/Checkpoint, JAK/STAT signaling

Bioactivity

EGFR/HER2/TS-IN-2 is a potent inhibitor of EGFR (IC50: 0.173 μM), HER2 (IC50: 0.125 μM) and TS (IC50: 1.12 μM) . EGFR/HER2/TS-IN-2 exhibited cytotoxic effects on MDA-MB-231 cancer cells (IC50: 1.69 μM) .

Smiles

C(#N)C=1C(=NC(SCC(NC=2SC=3C(N2)=CC=C(C)C3)=O)=NC1C4=CC=CC=C4)N5N=C(C)C=C5C

Molecular Formula

C26H21N7OS2

Molecular Weight

511.62

Shipping Conditions

Ice Packs

Storage Temperature

-20°C

Chemical Information

Egfr/her2/TS-IN-2

CAS Number	2444364-04-7
PubChem CID	164886603
IUPAC Name	2-[5-cyano-4-(3,5-dimethylpyrazol-1-yl)-6-phenylpyrimidin-2-yl]sulfanyl-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
Molecular Formula	C26H21N7OS2
Molecular Weight	511.6
XLogP	5.6
Topological Polar Surface Area	163
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	6
Heavy Atom Count	36
Formal Charge	0
Complexity	817

SMILES

CC1=CC2=C(C=C1)N=C(S2)NC(=O)CSC3=NC(=C(C(=N3)N4C(=CC(=N4)C)C)C#N)C5=CC=CC=C5

InChI

InChI=1S/C26H21N7OS2/c1-15-9-10-20-21(11-15)36-26(28-20)29-22(34)14-35-25-30-23(18-7-5-4-6-8-18)19(13-27)24(31-25)33-17(3)12-16(2)32-33/h4-12H,14H2,1-3H3,(H,28,29,34)

InChIKey

BXTQVBISDVMYCS-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 2444364-04-7

CID: 164886603

Formula: C26H21N7OS2

MW: 511.6

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	511.6
XLogP3	5.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	6
Exact Mass	511.12490067
Monoisotopic Mass	511.12490067
Topological Polar Surface Area	163 Å²
Heavy Atom Count	36
Formal Charge	0
Complexity	817
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	1
Compound Is Canonicalized	Yes

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Alternative Products

Catalog	Name
HY-146239	EGFR/HER2/TS-IN-2
HY-146238	EGFR/HER2/TS-IN-1
GTR19185808-01	EGFR/HER2-IN-2
C8544-100	EGFR/HER2/CDK9-IN-2
HY-149632	EGFR/HER2/DHFR-IN-2
HY-174841	EGFR/HER2-IN-19
HY-174414	EGFR/HER2-IN-18
HY-172623	EGFR/HER2-IN-17
HY-161602	EGFR/HER2-IN-13
MBS5806914	EGFR/HER2-IN-5

EGFR/HER2/TS-IN-2

Chemical Information

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