CAS RN: 850876-88-9
RG7227, ITMN-191, RO5190591
Product Availability
Choose a grade to view its available package options.
5 package records5 with current stock2 grade groups
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20251126 | 1mg / 5mg / 25mg | Confirm by inquiry | Shanghai, Guangdong | Inquiry |
- Product code: starshine_CAS850876-88-9
- Purity/Analytical Methods: >99.0%
850876-88-9 / [(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
Basic Information
CAS
850876-88-9
Multi CAS
Yes
Molecular Formula
C35FH46N5O9S
Molecular Weight
731.800000
Exact Mass
731.300027
InChI
InChI=1S/C35H46FN5O9S/c1-34(2,3)50-32(45)37-27-13-8-6-4-5-7-11-22-17-35(22,31(44)39-51(47,48)24-14-15-24)38-29(42)28-16-23(19-41(28)30(27)43)49-33(46)40-18-21-10-9-12-26(36)25(21)20-40/h7,9-12,22-24,27-28H,4-6,8,13-20H2,1-3H3,(H,37,45)(H,38,42)(H,39,44)/b11-7-/t22-,23-,27+,28+,35-/m1/s1
InChIKey
ZVTDLPBHTSMEJZ-JSZLBQEHSA-N
Computed Properties
Structural Parameters
Heavy atom count
51
Aromatic heavy atom count
6
Fraction Csp3
0.63
Rotatable bonds
5
H-bond acceptors
9
H-bond donors
3
Molar refractivity
180.48
TPSA
180.52
LogP / Solubility
WLOGP
3.14
MLOGP
2.83
XLogP3
3.3
Consensus LogP
3.09
Log S (ESOL)
-6.12
Class (ESOL)
Insoluble
Log S (Ali)
-7.83
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.63
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-4.95
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
9.5
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