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Mobocertinib

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Chemistry

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Also known as: 1847461-43-1, Tak-788, Ap32788, Tak788, Mobocertinib [inn], Ap-32788

Molecular Formula

C₃₂H₃₉N₇O₄

Molecular Weight

585.7 g/mol

InChI Key

AZSRSNUQCUDCGG-UHFFFAOYSA-N

FDA UNII

39HBQ4A67L

Mobocertinib is an orally available inhibitor of human epidermal growth factor receptor (EGFR) exon 20 insertion mutations, with antineoplastic activity. Upon oral administration, mobocertinib, and its active metabolites, specifically and irreversibly binds to and inhibits exon 20 insertion mutations of EGFR. This prevents EGFR-mediated signaling and leads to cell death in tumor cells expressing exon 20 insertion mutations. In addition, mobocertinib may inhibit the activity of other EGFR family members, such as human epidermal growth factor receptor 2 (HER2; ERBB2) and HER4. EGFR, HER-2 and -4 are receptor tyrosine kinases often mutated in numerous tumor cell types. They play key roles in tumor cell proliferation and tumor vascularization.

Mobocertinib is a Kinase Inhibitor. The mechanism of action of mobocertinib is as a HER1 Antagonist, and Cytochrome P450 3A Inducer.

1 2D Structure

Mobocertinib

2 Identification

2.1 Computed Descriptors

2.1.1 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

2.1.2 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)

2.1.3 InChI Key

AZSRSNUQCUDCGG-UHFFFAOYSA-N

2.1.4 Canonical 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

2.2 Other Identifiers

2.2.1 UNII

39HBQ4A67L

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Propan-2-yl 2-(4-(2-(dimethylamino)ethyl-methylamino)-2-methoxy-5-(prop-2-enoylamino)anilino)-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate

2. Tak-788

2.3.2 Depositor-Supplied Synonyms

1. 1847461-43-1

2. Tak-788

3. Ap32788

4. Tak788

5. Mobocertinib [inn]

6. Ap-32788

7. Mobocertinib [usan]

8. 39hbq4a67l

9. Isopropyl 2-((5-acrylamido-4-((2-(dimethylamino)ethyl)(methyl)amino)-2-methoxyphenyl)amino)-4-(1-methyl-1h-indol-3-yl)pyrimidine-5-carboxylate

10. Propan-2-yl 2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate

11. 1-methylethyl 2-[[4-[[2-(dimethylamino)ethyl]methylamino]-2-methoxy-5-[(1-oxo-2-propen-1-yl)amino]phenyl]amino]-4-(1-methyl-1h-indol-3-yl)-5-pyrimidinecarboxylate

12. Exkivity

13. 5-pyrimidinecarboxylic Acid, 2-((4-((2-(dimethylamino)ethyl)methylamino)-2-methoxy-5-((1-oxo-2-propen-1-yl)amino)phenyl)amino)-4-(1-methyl-1h-indol-3-yl)-, 1-methylethyl Ester

14. Propan-2-yl 2-(5-(acryloylamino)-4-((2-(dimethylamino)ethyl)(methyl)amino)-2-methoxyanilino)-4-(1-methyl-1h-indol-3-yl)pyrimidine-5-carboxylate

15. Mobocertinib (tak788)

16. Mobocertinib(tak-788)

17. Unii-39hbq4a67l

18. Mobocertinib [who-dd]

19. Chembl4650319

20. Schembl17373133

21. Gtpl10468

22. Bdbm368374

23. Dtxsid201336749

24. Bcp31045

25. Ex-a3392

26. Us10227342, Example 10

27. Xyc46143

28. Mfcd32669806

29. Nsc825519

30. S6813

31. Tak-788;ap32788

32. Who 11183

33. At30193

34. Nsc-825519

35. Ac-36436

36. Example 94 [wo2015195228a1]

37. Hy-135815

38. Cs-0114256

39. D81621

40. A934607

41. Tak-788;tak 788; Tak788; Ap32788; Ap-32788; Ap 32788

42. Isopropyl 2-(5-acrylamido-4-((2-(dimethylamino)ethyl)(methyl)amino)-2-methoxyphenylamino)-4-(1-methyl-1h-indol-3-yl)pyrimidine-5-carboxylate

2.4 Create Date

2016-02-23

3 Chemical and Physical Properties

Molecular Formula	C₃₂H₃₉N₇O₄
Molecular Weight	585.7 g/mol
XLogP3	4.4
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	13
Exact Mass	585.30635275 g/mol
Monoisotopic Mass	585.30635275 g/mol
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

4 Drug and Medication Information

4.1 Drug Indication

Mobocertinib is indicated for the treatment of adult patients with locally advanced or metastatic non-small cell lung cancer (NSCLC) with epidermal growth factor receptor (EGFR) exon 20 insertion mutations whose disease has progressed on or after platinum-based chemotherapy.

5 Pharmacology and Biochemistry

5.1 Pharmacology

Mobocertinib is an inhibitor of EGFR that preferentially targets exon 20 insertion mutant variants. It is available as an oral capsule taken with or without food once daily. Mobocertinib can cause a concentration-dependent increase in QTc interval which may lead to life-threatening complications such as Torsades de Pointes. Patients with baseline risk factors for QTc prolongation should consider alternative medications or be monitored carefully throughout therapy. The use of concomitant QTc-prolonging medications should be avoided, as should concomitant inhibitors of CYP3A, as these may increase the concentration of mobocertinib and thus the risk of QTc-prolongation.

5.2 FDA Pharmacological Classification

5.2.1 Active Moiety

MOBOCERTINIB

5.2.2 FDA UNII

39HBQ4A67L

5.2.3 Pharmacological Classes

HER1 Antagonists [MoA]; Kinase Inhibitor [EPC]; Cytochrome P450 3A Inducers [MoA]

5.3 Absorption, Distribution and Excretion

Absorption

The mean absolute bioavailability of mobocertinib is 37% and the median T_max is approximately 4 hours. Following a single oral dose of 160mg of mobocertinib to fasted patients, the mean C_max and AUC_0-inf were 45.8 ng/mL and 862 ngh/mL, respectively.

Route of Elimination

Following oral administration of mobocertinib, approximately 76% of the administered dose was recovered in the feces (6% as unchanged parent drug) with only 4% recovered in the urine (1% as unchanged parent drug). The metabolite AP32960 comprised 12% and 1% of the recovered dose found in the feces and urine, respectively, while the metabolite AP32914 was below the detection limit in both.

Volume of Distribution

The mean apparent volume of distribution of mobocertinib was approximately 3,509 L at steady-state.

Clearance

At steady-state, the mean apparent oral clearance of mobocertinib and its two active metabolites, AP32960 and AP32914, was 138 L/hr, 149 L/hr, and 159 L/hr, respectively.

5.4 Metabolism/Metabolites

Mobocertinib is metabolized primarily by CYP3A enzymes to two active metabolites, AP32960 and AP32914, which are equipotent to mobocertinib and account for 36% and 4% of its combined molar AUC, respectively.

5.5 Biological Half-Life

At steady-state, the mean elimination half-life of mobocertinib and its two active metabolites, AP32960 and AP32914, was 18 hours, 24 hours, and 18 hours, respectively.

5.6 Mechanism of Action

The epidermal growth factor receptor (EGFR) is a transmembrane receptor that regulates signaling pathways in the control of cellular proliferation. Mutations in these proteins have been associated with certain types of lung cancer, including non-small cell lung cancer (NSCLC). While the majority of _EGFR_ mutations associated with NSCLC involve the _EGFR_ L858R point mutation or exon 19 deletions (referred to as "classical" _EGFR_ mutations), less common _EGFR_ exon 20 insertion mutations carry a particularly poor prognosis and are associated with resistance to standard targeted EGFR inhibitors. Mobocertinib is an inhibitor of EGFR that irreversibly binds to and inhibits EGFR exon 20 insertion mutations at lower concentrations than wild-type EGFR proteins, exerting a pharmacologic effect on mutant variants at concentrations 1.5- to 10-fold lower than on wild-type proteins.

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