Details of the Drug

General Information of Drug (ID: DMJBXO3)

Drug Name
VX-661
Indication
Disease Entry ICD 11 Status REF
Cystic fibrosis CA25 Phase 3 [1]
Affected Organisms
Humans and other mammals
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 520.5
Logarithm of the Partition Coefficient (xlogp) 2.9
Rotatable Bond Count (rotbonds) 8
Hydrogen Bond Donor Count (hbonddonor) 4
Hydrogen Bond Acceptor Count (hbondacc) 9
ADMET Property
Absorption AUC
The area under the plot of plasma concentration (AUC) of drug is 84.5 mgh/L [2]
Absorption Cmax
The maximum plasma concentration (Cmax) of drug is 5.95 mg/L [2]
Absorption Tmax
The time to maximum plasma concentration (Tmax) is 2-6 h [2]
Clearance
The clearance of drug is 1.31 L/h [3]
Elimination
After oral administration, the majority of tezacaftor dose (72%) is found excreted in the feces either unchanged or as its metabolite, M2 [2]
Half-life
The concentration or amount of drug in body reduced by one-half in 57.2 hours [4]
Metabolism
The drug is metabolized via the CYP3A4 and CYP3A5 [2]
Vd
The volume of distribution (Vd) of drug is 271 L [2]
Chemical Identifiers
Formula
C26H27F3N2O6
IUPAC Name
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)(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/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/h3-4,7-10,16,32-34H,5-6,11-13H2,1-2H3,(H,30,35)/t16-/m1/s1
InChIKey
MJUVRTYWUMPBTR-MRXNPFEDSA-N
Cross-matching ID
PubChem CID
46199646
ChEBI ID
CHEMBL3544914
CAS Number
1152311-62-0
UNII
8RW88Y506K
DrugBank ID
DB11712
TTD ID
D0Z5HR
VARIDT ID
DR01157
INTEDE ID
DR1571
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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 Regulator [5]

Drug-Metabolizing Enzyme (DME)
DME Name DME ID UniProt ID MOA REF
Cytochrome P450 3A5 (CYP3A5)
Main DME 		DEIBDNY CP3A5_HUMAN Substrate [6]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
2 Symdeko FDA label
3 Rowe SM, Daines C, Ringshausen FC, Kerem E, Wilson J, Tullis E, Nair N, Simard C, Han L, Ingenito EP, McKee C, Lekstrom-Himes J, Davies JC: Tezacaftor-Ivacaftor in Residual-Function Heterozygotes with Cystic Fibrosis. N Engl J Med. 2017 Nov 23;377(21):2024-2035. doi: 10.1056/NEJMoa1709847. Epub 2017 Nov 3.
4 Pharmacokinetic and Drug-Drug Interaction Profiles of the Combination of Tezacaftor/Ivacaftor. Clin Transl Sci. 2019 May;12(3):267-275. doi: 10.1111/cts.12610. Epub 2019 Jan 29.
5 CFTR Modulators for the Treatment of Cystic Fibrosis. P T. 2014 Jul;39(7):500-11.
6 Pharmacokinetic and drug-drug interaction profiles of the combination of Tezacaftor/Ivacaftor. Clin Transl Sci. 2019 May;12(3):267-275.