CAS RN: 1330782-69-8
(R)-Simurosertib
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.20250726 | 5mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1330782-69-8
- Purity/Analytical Methods: >99.0%
1330782-69-8 / 2-[(2R)-1-azabicyclo[2.2.2]octan-2-yl]-6-(5-methyl-1H-pyrazol-4-yl)-3H-thieno[3,2-d]pyrimidin-4-one
Basic Information
CAS
1330782-69-8
Multi CAS
No
Molecular Formula
C17H19N5OS
Molecular Weight
341.400000
Exact Mass
341.131031
SMILES
CC1=C(C=NN1)C2=CC3=C(S2)C(=O)NC(=N3)[C@H]4CC5CCN4CC5
InChI
InChI=1S/C17H19N5OS/c1-9-11(8-18-21-9)14-7-12-15(24-14)17(23)20-16(19-12)13-6-10-2-4-22(13)5-3-10/h7-8,10,13H,2-6H2,1H3,(H,18,21)(H,19,20,23)/t13-/m1/s1
InChIKey
XGVXKJKTISMIOW-CYBMUJFWSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
14
Fraction Csp3
0.47
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
2
Molar refractivity
94.21
TPSA
77.67
LogP / Solubility
WLOGP
2.84
MLOGP
2.52
XLogP3
2
Consensus LogP
2.45
Log S (ESOL)
-4.05
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.41
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.48
Class (SILICOS-IT)
Slightly soluble
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
No
Log Kp (skin permeation)
-2.79
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
6.5
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