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CAS 1221277-90-2 GSK 2033 molecular structure lightbox
CAS RN: 1221277-90-2

GSK 2033

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  • Product code: starshine_CAS1221277-90-2
  • Purity/Analytical Methods: >99.0%
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1221277-90-2 / 2,4,6-trimethyl-N-[[4-(3-methylsulfonylphenyl)phenyl]methyl]-N-[[5-(trifluoromethyl)furan-2-yl]methyl]benzenesulfonamide

Standard CAS: 1221277-90-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1221277-90-2
Multi CAS
No
Molecular Formula
C29H28F3NO5S2
Molecular Weight
591.700000
Exact Mass
591.136100
SMILES
CC1=CC(=C(C(=C1)C)S(=O)(=O)N(CC2=CC=C(C=C2)C3=CC(=CC=C3)S(=O)(=O)C)CC4=CC=C(O4)C(F)(F)F)C
InChI
InChI=1S/C29H28F3NO5S2/c1-19-14-20(2)28(21(3)15-19)40(36,37)33(18-25-12-13-27(38-25)29(30,31)32)17-22-8-10-23(11-9-22)24-6-5-7-26(16-24)39(4,34)35/h5-16H,17-18H2,1-4H3
InChIKey
PSOXOVKYGWBTPB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
40
Aromatic heavy atom count
23
Fraction Csp3
0.24
Rotatable bonds
8
H-bond acceptors
5
Molar refractivity
145.78
TPSA
84.66

LogP / Solubility

WLOGP
6.69
MLOGP
5.93
XLogP3
6
Consensus LogP
6.21
Log S (ESOL)
-7.62
Class (ESOL)
Insoluble
Log S (Ali)
-9.24
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.01
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.58

Drug-likeness / Medicinal Chemistry

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

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