CAS RN: 781649-09-0
MK 0974, Telcagepant
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.20260306 | 2mg / 5mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS781649-09-0
- Purity/Analytical Methods: >99.0%
781649-09-0 / N-[6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide
Basic Information
CAS
781649-09-0
Multi CAS
Yes
Molecular Formula
C26F5H27N6O3
Molecular Weight
566.500000
Exact Mass
566.206480
InChI
InChI=1S/C26H27F5N6O3/c27-18-4-1-3-17(21(18)28)15-6-7-19(23(38)36(13-15)14-26(29,30)31)33-24(39)35-11-8-16(9-12-35)37-20-5-2-10-32-22(20)34-25(37)40/h1-5,10,15-16,19H,6-9,11-14H2,(H,33,39)(H,32,34,40)/t15-,19-/m1/s1
InChIKey
CGDZXLJGHVKVIE-DNVCBOLYSA-N
Computed Properties
Structural Parameters
Heavy atom count
40
Aromatic heavy atom count
15
Fraction Csp3
0.46
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
2
Molar refractivity
133.49
TPSA
103.33
LogP / Solubility
WLOGP
3.69
MLOGP
3.29
XLogP3
3
Consensus LogP
3.33
Log S (ESOL)
-5.69
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.87
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.88
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.56
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
6
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