![CAS 942206-85-1 N-((S)-1-(4-((S)-2-(2,4-dichlorophenylsulfonaMido)-3-hydroxypropanoyl)piperazin-1-yl)-4-Methyl-1-oxopentan-2-yl)benzo[b]thiophene-2-carboxaMide molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/942206-85-1.gif)
CAS RN: 942206-85-1
N-((S)-1-(4-((S)-2-(2,4-dichlorophenylsulfonaMido)-3-hydroxypropanoyl)piperazin-1-yl)-4-Methyl-1-oxopentan-2-yl)benzo[b]thiophene-2-carboxaMide
Product Availability
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS942206-85-1
- Purity/Analytical Methods: >99.0%
942206-85-1 / N-[(2S)-1-[4-[(2S)-2-[(2,4-dichlorophenyl)sulfonylamino]-3-hydroxypropanoyl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
Basic Information
CAS
942206-85-1
Multi CAS
Yes
Molecular Formula
C28H32CL2N4O6S2
Molecular Weight
655.600000
Exact Mass
654.114033
InChI
InChI=1S/C28H32Cl2N4O6S2/c1-17(2)13-21(31-26(36)24-14-18-5-3-4-6-23(18)41-24)27(37)33-9-11-34(12-10-33)28(38)22(16-35)32-42(39,40)25-8-7-19(29)15-20(25)30/h3-8,14-15,17,21-22,32,35H,9-13,16H2,1-2H3,(H,31,36)/t21-,22-/m0/s1
InChIKey
IVYQPSHHYIAUFO-VXKWHMMOSA-N
Computed Properties
Structural Parameters
Heavy atom count
42
Aromatic heavy atom count
15
Fraction Csp3
0.39
Rotatable bonds
10
H-bond acceptors
7
H-bond donors
3
Molar refractivity
163.35
TPSA
136.12
LogP / Solubility
WLOGP
3.36
MLOGP
3.01
XLogP3
4.4
Consensus LogP
3.59
Log S (ESOL)
-5.63
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.36
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.91
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)
-4.33
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5.5
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