CAS RN: 1292310-49-6
IKK epsilon-IN-1
Product Availability
Choose a grade to view its available package options.
6 package records4 with current stock2 grade groups
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260321 | 10mg / 25mg / 100mg | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS1292310-49-6
- Purity/Analytical Methods: >99.0%
1292310-49-6 / 5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
Basic Information
CAS
1292310-49-6
Multi CAS
No
Molecular Formula
C26H27N5O3
Molecular Weight
457.500000
Exact Mass
457.211390
SMILES
C1COCCC1OC2=C(C=C(C=C2)C3=NC(=NC=C3)NC4=CC=C(C=C4)N5CCOCC5)C#N
InChI
InChI=1S/C26H27N5O3/c27-18-20-17-19(1-6-25(20)34-23-8-13-32-14-9-23)24-7-10-28-26(30-24)29-21-2-4-22(5-3-21)31-11-15-33-16-12-31/h1-7,10,17,23H,8-9,11-16H2,(H,28,29,30)
InChIKey
BWABTWGSXHTHCG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
34
Aromatic heavy atom count
18
Fraction Csp3
0.35
Rotatable bonds
6
H-bond acceptors
8
H-bond donors
1
Molar refractivity
129.41
TPSA
92.53
LogP / Solubility
WLOGP
4.15
MLOGP
3.69
XLogP3
3.6
Consensus LogP
3.81
Log S (ESOL)
-5.29
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.31
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.8
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)
-2.56
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5
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