![CAS 522650-83-5 2-(5-ethyl-5H-[1,2,4]triazino[5,6-b]indol-3-ylthio)-N-(2-methoxyphenyl)butanamide molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/522650-83-5.gif)
CAS RN: 522650-83-5
2-(5-ethyl-5H-[1,2,4]triazino[5,6-b]indol-3-ylthio)-N-(2-methoxyphenyl)butanamide
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250713 | 10mg / 25mg | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS522650-83-5
- Purity/Analytical Methods: >99.0%
522650-83-5 / 2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(2-methoxyphenyl)butanamide
Basic Information
CAS
522650-83-5
Multi CAS
Yes
Molecular Formula
C22H23N5O2S
Molecular Weight
421.500000
Exact Mass
421.157246
InChI
InChI=1S/C22H23N5O2S/c1-4-18(21(28)23-15-11-7-9-13-17(15)29-3)30-22-24-20-19(25-26-22)14-10-6-8-12-16(14)27(20)5-2/h6-13,18H,4-5H2,1-3H3,(H,23,28)
InChIKey
PEVRGVRHMMZNGI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
30
Aromatic heavy atom count
19
Fraction Csp3
0.27
Rotatable bonds
7
H-bond acceptors
7
H-bond donors
1
Molar refractivity
120.06
TPSA
81.93
LogP / Solubility
WLOGP
4.52
MLOGP
4
XLogP3
4
Consensus LogP
4.17
Log S (ESOL)
-5.31
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.28
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.99
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.08
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5
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