CAS RN: 210344-98-2
CASPASE-8 INHIBITOR II
Product Availability
Choose a grade to view its available package options.
9 package records7 with current stock3 grade groups
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250723 | 1mg / 5mg | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS210344-98-2
- Purity/Analytical Methods: >99.0%
210344-98-2 / methyl (4S)-5-[[(2S,3R)-1-[[(3S)-5-fluoro-1-methoxy-1,4-dioxopentan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoate
Basic Information
CAS
210344-98-2
Multi CAS
No
Molecular Formula
C30H43FN4O11
Molecular Weight
654.700000
Exact Mass
654.291236
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CCC(=O)OC)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(=O)OC)C(=O)CF)NC(=O)OCC1=CC=CC=C1
InChI
InChI=1S/C30H43FN4O11/c1-6-17(2)25(35-30(43)46-16-19-10-8-7-9-11-19)28(41)32-20(12-13-23(38)44-4)27(40)34-26(18(3)36)29(42)33-21(22(37)15-31)14-24(39)45-5/h7-11,17-18,20-21,25-26,36H,6,12-16H2,1-5H3,(H,32,41)(H,33,42)(H,34,40)(H,35,43)/t17-,18+,20-,21-,25-,26-/m0/s1
InChIKey
PHLCQASLWHYEMX-DEKIMQJDSA-N
Computed Properties
Structural Parameters
Heavy atom count
46
Aromatic heavy atom count
6
Fraction Csp3
0.57
Rotatable bonds
19
H-bond acceptors
11
H-bond donors
5
Molar refractivity
159.34
TPSA
215.53
LogP / Solubility
WLOGP
0.22
MLOGP
0.25
XLogP3
1.2
Consensus LogP
0.56
Log S (ESOL)
-2.88
Class (ESOL)
Moderately soluble
Log S (Ali)
-5.09
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.38
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-6.56
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
7
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