Details of the Drug

General Information of Drug (ID: DMY62FC)

Drug Name

Tezacaftor and ivacaftor

Synonyms

Ivacaftor / Tezacaftor; Tezacaftor / Ivacaftor; Ivacaftor and Tezacaftor; Ivacaftor regimen with Tezacaftor

Indication

Disease Entry	ICD 11	Status	REF
Acute lung injury	NB32.3	Approved	[1]
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Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski):
4

Molecular Weight

913

Logarithm of the Partition Coefficient

Not Available

Rotatable Bond Count

12

Hydrogen Bond Donor Count

7

Hydrogen Bond Acceptor Count

13

Chemical Identifiers

Formula: C50H55F3N4O9
IUPAC Name: N-(2,4-ditert-butyl-5-hydroxyphenyl)-4-oxo-1H-quinoline-3-carboxamide;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-[(2R)-2,3-dihydroxypropyl]-6-fluoro-2-(1-hydroxy-2-methylpropan-2-yl)indol-5-yl]cyclopropane-1-carboxamide
Canonical SMILES: CC(C)(C)C1=CC(=C(C=C1NC(=O)C2=CNC3=CC=CC=C3C2=O)O)C(C)(C)C.CC(C)(CO)C1=CC2=CC(=C(C=C2N1C[C@H](CO)O)F)NC(=O)C3(CC3)C4=CC5=C(C=C4)OC(O5)(F)F
InChI: InChI=1S/C26H27F3N2O6.C24H28N2O3/c1-24(2,13-33)22-8-14-7-18(17(27)10-19(14)31(22)11-16(34)12-32)30-23(35)25(5-6-25)15-3-4-20-21(9-15)37-26(28,29)36-20;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/h3-4,7-10,16,32-34H,5-6,11-13H2,1-2H3,(H,30,35);7-13,27H,1-6H3,(H,25,28)(H,26,29)/t16-;/m1./s1
InChIKey: NETGOEWJJZQLCO-PKLMIRHRSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
cAMP-dependent chloride channel (CFTR)	TTRLZHP	CFTR_HUMAN	Binder	[1]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	2018 FDA drug approvals.Nat Rev Drug Discov. 2019 Feb;18(2):85-89.