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]
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
CAS Number
1152311-62-0
DrugBank ID
DB11712
TTD ID
D0Z5HR
VARIDT ID
DR01157
INTEDE ID
DR1571
Combinatorial Drugs (CBD) Click to Jump to the Detailed CBD Information of This Drug

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.