Mobocertinib

CAT: 0127-BUP13219-02Size: 50 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP13219-02Size:50 mg

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CAS Number

1847461-43-1

Synonyms

Tak788

Purity

=98%

Smiles

COc1cc(N(C)CCN(C)C)c(NC(=O)C=C)cc1Nc1ncc(C(=O)OC(C)C)c(n1)-c1cn(C)c2ccccc12

Chemical Information

Mobocertinib

Mobocertinib is a kinase inhibitor targeted against human epidermal growth factor receptor (EGFR). It is used specifically in the treatment of non-small cell lung cancer (NSCLC) caused by exon 20 insertion mutations in the EGFR gene, which are typically associated with a poorer prognosis (as compared to "classical" EGFR mutants causing NSCLC) and are associated with resistance to standard targeted EGFR inhibitors. Mobocertinib appears to be an effective means of treating this otherwise treatment-resistant NSCLC, exerting an inhibitory effect on EGFR exon 20 insertion mutant variants at concentrations 1.5- to 10-fold lower than those required to inhibit wild-type EGFR. Mobocertinib, under the brand name Exkivity (Takeda Pharmaceuticals Inc.), was granted accelerated approval by the FDA in September 2021 for the treatment of locally advanced or metastatic NSCLC in patients with EGFR exon 20 insertion mutations who have failed previous therapies.

CAS Number	1847461-43-1
PubChem CID	118607832
IUPAC Name	propan-2-yl 2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate
Molecular Formula	C32H39N7O4
Molecular Weight	585.7
XLogP	4.4
Topological Polar Surface Area	114
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	13
Heavy Atom Count	43
Formal Charge	0
Complexity	935

SMILES

CC(C)OC(=O)C1=CN=C(N=C1C2=CN(C3=CC=CC=C32)C)NC4=C(C=C(C(=C4)NC(=O)C=C)N(C)CCN(C)C)OC

InChI

InChI=1S/C32H39N7O4/c1-9-29(40)34-24-16-25(28(42-8)17-27(24)38(6)15-14-37(4)5)35-32-33-18-22(31(41)43-20(2)3)30(36-32)23-19-39(7)26-13-11-10-12-21(23)26/h9-13,16-20H,1,14-15H2,2-8H3,(H,34,40)(H,33,35,36)

InChIKey

AZSRSNUQCUDCGG-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1847461-43-1

CID: 118607832

Formula: C32H39N7O4

MW: 585.7

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	585.7
XLogP3	4.4
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	13
Exact Mass	585.30635275
Monoisotopic Mass	585.30635275
Topological Polar Surface Area	114 Å²
Heavy Atom Count	43
Formal Charge	0
Complexity	935
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

Alternative Products

Catalog	Name
BA6327-100	Mobocertinib
A22334-50	Mobocertinib 50mg
A22334-10	Mobocertinib 10mg
C12234-01	Mobocertinib (TAK788)
PVD14974-01	Mobocertinib (succinate)
577561	Mobocertinib succinate
HY-135815R-01	Mobocertinib (Standard)
A22334-500	Mobocertinib 500mg
HY-135815B	Mobocertinib (mesylate)
A22334-25	Mobocertinib 25mg

Mobocertinib

Chemical Information

Alternative Products

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