![CAS 1068504-58-4 N-[(8α,9S)-6′-Methoxycinchonan-9-yl]-N’-[(2S)-2-pyrrolidinylMethyl]-Thiourea molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1068504-58-4.gif)
CAS RN: 1068504-58-4
N-[(8α,9S)-6′-Methoxycinchonan-9-yl]-N’-[(2S)-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.20251228 | 50mg / 100mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1068504-58-4
- Purity/Analytical Methods: >99.0%
1068504-58-4 / 1-[(S)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]-3-[[(2S)-pyrrolidin-2-yl]methyl]thiourea
1-((S)-(6-Methoxyquinolin-4-yl)((1S,2S,4S,5R)-5-vinylquinuclidin-2-yl)methyl)-3-((S)-pyrrolidin-2-ylmethyl)thiourea | N-[(8alpha,9S)-6'-Methoxycinchonan-9-yl]-N'-[(2S)-2-pyrrolidinylMethyl]-Thiourea | N-[(8|A,9S)-6'-Methoxycinchonan-9-yl]-N'-[(2S)-2-pyrrolidinylmethyl]thiourea
Basic Information
CAS
1068504-58-4
Multi CAS
Yes
Molecular Formula
C26H35N5OS
Molecular Weight
465.700000
Exact Mass
465.256232
SMILES
COC1=CC2=C(C=CN=C2C=C1)[C@@H]([C@@H]3C[C@@H]4CCN3C[C@@H]4C=C)NC(=S)NC[C@@H]5CCCN5
InChI
InChI=1S/C26H35N5OS/c1-3-17-16-31-12-9-18(17)13-24(31)25(30-26(33)29-15-19-5-4-10-27-19)21-8-11-28-23-7-6-20(32-2)14-22(21)23/h3,6-8,11,14,17-19,24-25,27H,1,4-5,9-10,12-13,15-16H2,2H3,(H2,29,30,33)/t17-,18-,19-,24-,25-/m0/s1
InChIKey
ZYFYXPKCTGTGLB-YCFGBBTASA-N
Synonyms
1-((S)-(6-Methoxyquinolin-4-yl)((1S,2S,4S,5R)-5-vinylquinuclidin-2-yl)methyl)-3-((S)-pyrrolidin-2-ylmethyl)thiourea
N-[(8alpha,9S)-6'-Methoxycinchonan-9-yl]-N'-[(2S)-2-pyrrolidinylMethyl]-Thiourea
N-[(8|A,9S)-6'-Methoxycinchonan-9-yl]-N'-[(2S)-2-pyrrolidinylmethyl]thiourea
N-[(8alpha,9S)-6'-Methoxycinchonan-9-yl]-N'-[(2S)-2-pyrrolidinylmethyl]thiourea
1-[(S)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]-3-[[(2S)-pyrrolidin-2-yl]methyl]thiourea
Computed Properties
Structural Parameters
Heavy atom count
33
Aromatic heavy atom count
10
Fraction Csp3
0.54
Rotatable bonds
7
H-bond acceptors
5
H-bond donors
3
Molar refractivity
137.57
TPSA
61.45
LogP / Solubility
WLOGP
3.4
MLOGP
3.02
XLogP3
3.4
Consensus LogP
3.27
Log S (ESOL)
-4.63
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.83
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.35
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)
-3.15
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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