CAS RN: 1799633-27-4
S63845
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20260509 | 1mg / 5mg / 25mg | Confirm by inquiry | Shanghai | 5-7 business days | Inquiry |
- Product code: starshine_CAS1799633-27-4
- Purity/Analytical Methods: >99.0%
1799633-27-4 / (2R)-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(5-fluorofuran-2-yl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methoxy]phenyl]propanoic acid
Basic Information
CAS
1799633-27-4
Multi CAS
No
Molecular Formula
C39H37ClF4N6O6S
Molecular Weight
829.300000
Exact Mass
828.211994
SMILES
CC1=C(C=CC(=C1Cl)OCCN2CCN(CC2)C)C3=C(SC4=NC=NC(=C34)O[C@H](CC5=CC=CC=C5OCC6=CC=NN6CC(F)(F)F)C(=O)O)C7=CC=C(O7)F
InChI
InChI=1S/C39H37ClF4N6O6S/c1-23-26(7-8-28(34(23)40)53-18-17-49-15-13-48(2)14-16-49)32-33-36(45-22-46-37(33)57-35(32)29-9-10-31(41)55-29)56-30(38(51)52)19-24-5-3-4-6-27(24)54-20-25-11-12-47-50(25)21-39(42,43)44/h3-12,22,30H,13-21H2,1-2H3,(H,51,52)/t30-/m1/s1
InChIKey
ZFBHXVOCZBPADE-SSEXGKCCSA-N
Computed Properties
Structural Parameters
Heavy atom count
57
Aromatic heavy atom count
31
Fraction Csp3
0.33
Rotatable bonds
15
H-bond acceptors
12
H-bond donors
1
Molar refractivity
204.5
TPSA
128.21
LogP / Solubility
WLOGP
7.76
MLOGP
6.9
XLogP3
5.7
Consensus LogP
6.79
Log S (ESOL)
-9.28
Class (ESOL)
Insoluble
Log S (Ali)
-11.96
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-13.29
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
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)
-2.27
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
6.5
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