![CAS 1222966-43-9 N-(8α,9S)-cinchonan-9-yl-N’-[(2R)-2-pyrrolidinylMethyl]-Thiourea molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1222966-43-9.gif)
CAS RN: 1222966-43-9
N-(8α,9S)-cinchonan-9-yl-N’-[(2R)-2-pyrrolidinylMethyl]-Thiourea
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.20251119 | 50mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1222966-43-9
- Purity/Analytical Methods: >99.0%
1222966-43-9 / 1-[(S)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]-3-[[(2R)-pyrrolidin-2-yl]methyl]thiourea
Basic Information
CAS
1222966-43-9
Multi CAS
No
Molecular Formula
C25H33N5S
Molecular Weight
435.600000
Exact Mass
435.245667
SMILES
C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](C3=CC=NC4=CC=CC=C34)NC(=S)NC[C@H]5CCCN5
InChI
InChI=1S/C25H33N5S/c1-2-17-16-30-13-10-18(17)14-23(30)24(29-25(31)28-15-19-6-5-11-26-19)21-9-12-27-22-8-4-3-7-20(21)22/h2-4,7-9,12,17-19,23-24,26H,1,5-6,10-11,13-16H2,(H2,28,29,31)/t17-,18-,19+,23-,24-/m0/s1
InChIKey
AEPMVHRJTABIAB-WKOQFBQUSA-N
Computed Properties
Structural Parameters
Heavy atom count
31
Aromatic heavy atom count
10
Fraction Csp3
0.52
Rotatable bonds
6
H-bond acceptors
4
H-bond donors
3
Molar refractivity
131.02
TPSA
52.22
LogP / Solubility
WLOGP
3.39
MLOGP
3.01
XLogP3
3.2
Consensus LogP
3.2
Log S (ESOL)
-4.52
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.58
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.02
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.97
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
9
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