![CAS 853910-02-8 α,α,-Dimethyl-4-[2-methyl-8-[2-(3-pyridinyl)ethynyl]-1H-imidazo[4,5-c]quinolin-1-yl]-benzeneacetonitrile molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/853910-02-8.gif)
CAS RN: 853910-02-8
α,α,-Dimethyl-4-[2-methyl-8-[2-(3-pyridinyl)ethynyl]-1H-imidazo[4,5-c]quinolin-1-yl]-benzeneacetonitrile
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.20250922 | 5mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS853910-02-8
- Purity/Analytical Methods: >99.0%
853910-02-8 / 2-methyl-2-[4-[2-methyl-8-(2-pyridin-3-ylethynyl)imidazo[4,5-c]quinolin-1-yl]phenyl]propanenitrile
Basic Information
CAS
853910-02-8
Multi CAS
Yes
Molecular Formula
C28H21N5
Molecular Weight
427.500000
Exact Mass
427.179696
InChI
InChI=1S/C28H21N5/c1-19-32-26-17-31-25-13-8-20(6-7-21-5-4-14-30-16-21)15-24(25)27(26)33(19)23-11-9-22(10-12-23)28(2,3)18-29/h4-5,8-17H,1-3H3
InChIKey
GVPAGJWVBUZHNQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
33
Aromatic heavy atom count
25
Fraction Csp3
0.14
Rotatable bonds
2
H-bond acceptors
5
Molar refractivity
129.96
TPSA
67.39
LogP / Solubility
WLOGP
5.48
MLOGP
4.85
XLogP3
5.3
Consensus LogP
5.21
Log S (ESOL)
-6.37
Class (ESOL)
Insoluble
Log S (Ali)
-7.02
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.23
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.44
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5
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