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CAS 1134822-09-5 Kalydeco benzenesulfonate molecular structure lightbox
CAS RN: 1134822-09-5

Kalydeco benzenesulfonate

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260519 5mg / 10mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1134822-09-5
  • Purity/Analytical Methods: >99.0%
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1134822-09-5 / benzenesulfonic acid;N-(2,4-ditert-butyl-5-hydroxyphenyl)-4-oxo-1H-quinoline-3-carboxamide

Ivacaftor benzenesulfonate | VX-770 benzenesulfonate | Ivacaftor (benzenesulfonate)

Standard CAS: 1134822-09-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1134822-09-5
Multi CAS
No
Molecular Formula
C30H34N2O6S
Molecular Weight
550.700000
Exact Mass
550.213758
SMILES
CC(C)(C)C1=CC(=C(C=C1NC(=O)C2=CNC3=CC=CC=C3C2=O)O)C(C)(C)C.C1=CC=C(C=C1)S(=O)(=O)O
InChI
InChI=1S/C24H28N2O3.C6H6O3S/c1-23(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;7-10(8,9)6-4-2-1-3-5-6/h7-13,27H,1-6H3,(H,25,28)(H,26,29);1-5H,(H,7,8,9)
InChIKey
YLVYFBOFAFDIBR-UHFFFAOYSA-N
Synonyms
Ivacaftor benzenesulfonate VX-770 benzenesulfonate Ivacaftor (benzenesulfonate) benzenesulfonic acid;N-(2,4-ditert-butyl-5-hydroxyphenyl)-4-oxo-1H-quinoline-3-carboxamide Kalydeco benzenesulfonate

Computed Properties

Structural Parameters

Heavy atom count
39
Aromatic heavy atom count
22
Fraction Csp3
0.27
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
4
Molar refractivity
154.29
TPSA
136.56

LogP / Solubility

WLOGP
6.01
MLOGP
5.33
XLogP3
6.01
Consensus LogP
5.78
Log S (ESOL)
-7.26
Class (ESOL)
Insoluble
Log S (Ali)
-8.42
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.59
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.81

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5

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