CAS RN: 2172820-14-1
E3 Ligase Ligand-Linker Conjugates 58
Product Availability
Choose a grade to view its available package options.
4 package records4 with current stock1 grade group
- Product code: SSC-104786
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: 0.25g
- 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 |
|---|---|---|---|---|
| 0.25g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
2172820-14-1 / 3-[2-[2-[2-[2-[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
Basic Information
CAS
2172820-14-1
Multi CAS
No
Molecular Formula
C36H54N4O11S
Molecular Weight
750.900000
Exact Mass
750.350980
SMILES
CC1=C(SC=N1)C2=CC=C(C=C2)CNC(=O)[C@@H]3C[C@H](CN3C(=O)[C@H](C(C)(C)C)NC(=O)CCOCCOCCOCCOCCOCCC(=O)O)O
InChI
InChI=1S/C36H54N4O11S/c1-25-32(52-24-38-25)27-7-5-26(6-8-27)22-37-34(45)29-21-28(41)23-40(29)35(46)33(36(2,3)4)39-30(42)9-11-47-13-15-49-17-19-51-20-18-50-16-14-48-12-10-31(43)44/h5-8,24,28-29,33,41H,9-23H2,1-4H3,(H,37,45)(H,39,42)(H,43,44)/t28-,29+,33-/m1/s1
InChIKey
YDOJYEPMGKGKQV-ZLWRCJDJSA-N
Computed Properties
Structural Parameters
Heavy atom count
52
Aromatic heavy atom count
11
Fraction Csp3
0.64
Rotatable bonds
24
H-bond acceptors
12
H-bond donors
4
Molar refractivity
192.61
TPSA
195.08
LogP / Solubility
WLOGP
2.18
MLOGP
1.98
XLogP3
1
Consensus LogP
1.72
Log S (ESOL)
-4.44
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.29
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.23
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
No
Log Kp (skin permeation)
-5.76
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
5.5
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