CAS RN: 1859141-26-6
ROC-325
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250303 | 5mg / 25mg / 100mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1859141-26-6
- Purity/Analytical Methods: >99.0%
1859141-26-6 / 1-[2-[2-[(7-chloroquinolin-4-yl)amino]ethyl-methylamino]ethylamino]-4-methylthioxanthen-9-one
Basic Information
CAS
1859141-26-6
Multi CAS
No
Molecular Formula
C28H27ClN4OS
Molecular Weight
503.100000
Exact Mass
502.159410
SMILES
CC1=C2C(=C(C=C1)NCCN(C)CCNC3=C4C=CC(=CC4=NC=C3)Cl)C(=O)C5=CC=CC=C5S2
InChI
InChI=1S/C28H27ClN4OS/c1-18-7-10-23(26-27(34)21-5-3-4-6-25(21)35-28(18)26)32-14-16-33(2)15-13-31-22-11-12-30-24-17-19(29)8-9-20(22)24/h3-12,17,32H,13-16H2,1-2H3,(H,30,31)
InChIKey
HXUYKEGAEIYPKY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
35
Aromatic heavy atom count
24
Fraction Csp3
0.21
Rotatable bonds
8
H-bond acceptors
6
H-bond donors
2
Molar refractivity
151.57
TPSA
57.26
LogP / Solubility
WLOGP
6.38
MLOGP
5.65
XLogP3
7
Consensus LogP
6.34
Log S (ESOL)
-6.96
Class (ESOL)
Insoluble
Log S (Ali)
-8.29
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.19
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.26
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
3.5
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![CAS 1859918-13-0 4-(2-(tert-Butyl)-5-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-1H-imidazol-4-yl)pyridine molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1859918-13-0.gif)
