CAS RN: 1324003-64-6
S1P1 Agonist III
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20251029 | 10mg / 25mg / 50mg / 100mg | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS1324003-64-6
- Purity/Analytical Methods: >99.0%
1324003-64-6 / 4-methoxy-N-[[4-phenyl-3-(trifluoromethyl)phenyl]carbamoyl]pyridine-3-carboxamide
Basic Information
CAS
1324003-64-6
Multi CAS
No
Molecular Formula
C21H16F3N3O3
Molecular Weight
415.400000
Exact Mass
415.114376
SMILES
COC1=C(C=NC=C1)C(=O)NC(=O)NC2=CC(=C(C=C2)C3=CC=CC=C3)C(F)(F)F
InChI
InChI=1S/C21H16F3N3O3/c1-30-18-9-10-25-12-16(18)19(28)27-20(29)26-14-7-8-15(13-5-3-2-4-6-13)17(11-14)21(22,23)24/h2-12H,1H3,(H2,26,27,28,29)
InChIKey
MLDQTQOMWDNTNN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
30
Aromatic heavy atom count
18
Fraction Csp3
0.1
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
2
Molar refractivity
104.15
TPSA
80.32
LogP / Solubility
WLOGP
4.74
MLOGP
4.2
XLogP3
4.3
Consensus LogP
4.41
Log S (ESOL)
-5.58
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.39
Class (Ali)
Insoluble
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
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.89
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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