![CAS 945976-76-1 4-[2-Amino-6-[(1R)-2,2,2-trifluoro-1-(3′-methoxy[1,1′-biphenyl]-4-yl)ethoxy]-4-pyrimidinyl]-L-phenylalanine molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/945976-76-1.gif)
CAS RN: 945976-76-1
4-[2-Amino-6-[(1R)-2,2,2-trifluoro-1-(3′-methoxy[1,1′-biphenyl]-4-yl)ethoxy]-4-pyrimidinyl]-L-phenylalanine
Product Availability
Choose a grade to view its available package options.
5 package records4 with current stock2 grade groups
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20250302 | 2mg / 5mg | Out of stock | 8-10 business days | Inquiry |
- Product code: SSC-209700
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 0.1g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 0.1g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
945976-76-1 / (2S)-2-amino-3-[4-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[4-(3-methoxyphenyl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]propanoic acid
Basic Information
CAS
945976-76-1
Multi CAS
Yes
Molecular Formula
C28F3H25N4O4
Molecular Weight
538.500000
Exact Mass
538.182790
InChI
InChI=1S/C28H25F3N4O4/c1-38-21-4-2-3-20(14-21)17-9-11-19(12-10-17)25(28(29,30)31)39-24-15-23(34-27(33)35-24)18-7-5-16(6-8-18)13-22(32)26(36)37/h2-12,14-15,22,25H,13,32H2,1H3,(H,36,37)(H2,33,34,35)/t22-,25+/m0/s1
InChIKey
XNMUICFMGGQSMZ-WIOPSUGQSA-N
Computed Properties
Structural Parameters
Heavy atom count
39
Aromatic heavy atom count
24
Fraction Csp3
0.18
Rotatable bonds
9
H-bond acceptors
7
H-bond donors
3
Molar refractivity
139.05
TPSA
133.58
LogP / Solubility
WLOGP
5.04
MLOGP
4.47
XLogP3
2.7
Consensus LogP
4.07
Log S (ESOL)
-6.21
Class (ESOL)
Insoluble
Log S (Ali)
-7.61
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.42
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.43
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
5.5
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