Orkambi

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Also known as: Lumacaftor / ivacaftor, Lumacaftor and ivacaftor, Lumacaftor and ivacaftor tablet, Schembl19410545, Vx 700-vx 809 combination, Vx 809-vx 770 combination

Molecular Formula

C₄₈H₄₆F₂N₄O₈

Molecular Weight

844.9 g/mol

InChI Key

YQCGOSZYHRVOFW-UHFFFAOYSA-N

1 2D Structure

Orkambi

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-(2,4-ditert-butyl-5-hydroxyphenyl)-4-oxo-1H-quinoline-3-carboxamide;3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methylpyridin-2-yl]benzoic acid

2.1.2 InChI

InChI=1S/C24H18F2N2O5.C24H28N2O3/c1-13-5-8-19(27-20(13)14-3-2-4-15(11-14)21(29)30)28-22(31)23(9-10-23)16-6-7-17-18(12-16)33-24(25,26)32-17;1-23(2,3)16-11-17(24(4,5)6)20(27)12-19(16)26-22(29)15-13-25-18-10-8-7-9-14(18)21(15)28/h2-8,11-12H,9-10H2,1H3,(H,29,30)(H,27,28,31);7-13,27H,1-6H3,(H,25,28)(H,26,29)

2.1.3 InChI Key

YQCGOSZYHRVOFW-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1=C(N=C(C=C1)NC(=O)C2(CC2)C3=CC4=C(C=C3)OC(O4)(F)F)C5=CC(=CC=C5)C(=O)O.CC(C)(C)C1=CC(=C(C=C1NC(=O)C2=CNC3=CC=CC=C3C2=O)O)C(C)(C)C

2.2 Synonyms

2.2.1 MeSH Synonyms

1. Ivacaftor - Lumacaftor

2. Ivacaftor, Lumacaftor Drug Combination

3. Lumacaftor, Ivacaftor Drug Combination

2.2.2 Depositor-Supplied Synonyms

1. Lumacaftor / Ivacaftor

2. Lumacaftor And Ivacaftor

3. Lumacaftor And Ivacaftor Tablet

4. Schembl19410545

5. Vx 700-vx 809 Combination

6. Vx 809-vx 770 Combination

7. Ivacaftor Mixture With Lumacaftor

8. Lumacaftor, Ivacaftor Drug Combination

9. S900006790

10. 1815566-23-4

2.3 Create Date

2013-06-10

3 Chemical and Physical Properties

Molecular Formula	C₄₈H₄₆F₂N₄O₈
Molecular Weight	844.9 g/mol
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	12
Rotatable Bond Count	9
Exact Mass	844.32837076 g/mol
Monoisotopic Mass	844.32837076 g/mol
Topological Polar Surface Area	176 Å²
Heavy Atom Count	62
Formal Charge	0
Complexity	1450
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	2

4 Drug and Medication Information

4.1 Drug Information

1 of 1
Drug Name	ORKAMBI
Active Ingredient	IVACAFTOR; LUMACAFTOR
Company	VERTEX PHARMS INC (Application Number: N206038. Patents: 7495103, 7973038, 8324242, 8410274, 8507534, 8653103, 8716338, 8741933, 8754224, 8846718, 8993600, 9150552, 9192606, 9216969, 9670163, 9931334)

4.2 Drug Indication

Orkambi tablets are indicated for the treatment of cystic fibrosis (CF) in patients aged 6 years and older who are homozygous for the F508del mutation in the CFTR gene.

Orkambi granules are indicated for the treatment of cystic fibrosis (CF) in children aged 2 years and older who are homozygous for the F508del mutation in the CFTR gene.

5 Pharmacology and Biochemistry

5.1 FDA Pharmacological Classification

5.1.1 Pharmacological Classes

Cystic Fibrosis Transmembrane Conductance Regulator Potentiator [EPC]; Cytochrome P450 2B6 Inducers [MoA]; Cytochrome P450 2C19 Inducers [MoA]; Cytochrome P450 2C8 Inducers [MoA]; Cytochrome P450 2C8 Inhibitors [MoA]; Cytochrome P450 2C9 Inducers [MoA]; Cytochrome P450 2C9 Inhibitors [MoA]; Cytochrome P450 3A Inducers [MoA]; Cytochrome P450 3A Inhibitors [MoA]; P-Glycoprotein Inducers [MoA]; P-Glycoprotein Inhibitors [MoA]; Chloride Channel Activation Potentiators [MoA]

5.2 ATC Code

R07AX30