CAS RN: 2110449-60-8
Glutaminyl Cyclase Inhibitor 1
Product Availability
Choose a grade to view its available package options.
5 package records0 with current stock2 grade groups
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251211 | 5mg / 10mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS2110449-60-8
- Purity/Analytical Methods: >99.0%
2110449-60-8 / 2-(3,4-dimethoxyphenyl)-6-fluoro-N-[3-(4-methylimidazol-1-yl)propyl]aniline
Basic Information
CAS
2110449-60-8
Multi CAS
No
Molecular Formula
C21H24FN3O2
Molecular Weight
369.400000
Exact Mass
369.185255
SMILES
CC1=CN(C=N1)CCCNC2=C(C=CC=C2F)C3=CC(=C(C=C3)OC)OC
InChI
InChI=1S/C21H24FN3O2/c1-15-13-25(14-24-15)11-5-10-23-21-17(6-4-7-18(21)22)16-8-9-19(26-2)20(12-16)27-3/h4,6-9,12-14,23H,5,10-11H2,1-3H3
InChIKey
QBJVKQMFLLMSJR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
17
Fraction Csp3
0.29
Rotatable bonds
8
H-bond acceptors
5
H-bond donors
1
Molar refractivity
105.01
TPSA
48.31
LogP / Solubility
WLOGP
4.52
MLOGP
4
XLogP3
4.1
Consensus LogP
4.21
Log S (ESOL)
-4.91
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.85
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.77
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)
-1.77
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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