CAS RN: 1835705-59-3
E3 ligase Ligand-Linker Conjugates 9
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| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20250918 | 100mg | Out of stock | Inquiry |
- Product code: starshine_CAS1835705-59-3
- Purity/Analytical Methods: >99.0%
1835705-59-3 / (2S,4R)-1-[(2S)-2-[[2-[2-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
Basic Information
CAS
1835705-59-3
Multi CAS
No
Molecular Formula
C40H63ClN4O10S
Molecular Weight
827.500000
Exact Mass
826.395343
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)COCCOCCOCCOCCOCCOCCCCCCCl)O
InChI
InChI=1S/C40H63ClN4O10S/c1-30-36(56-29-43-30)32-11-9-31(10-12-32)26-42-38(48)34-25-33(46)27-45(34)39(49)37(40(2,3)4)44-35(47)28-55-24-23-54-22-21-53-20-19-52-18-17-51-16-15-50-14-8-6-5-7-13-41/h9-12,29,33-34,37,46H,5-8,13-28H2,1-4H3,(H,42,48)(H,44,47)/t33-,34+,37-/m1/s1
InChIKey
XIGXWMDJELQVSW-WYMKREKISA-N
Computed Properties
Structural Parameters
Heavy atom count
56
Aromatic heavy atom count
11
Fraction Csp3
0.7
Rotatable bonds
29
H-bond acceptors
12
H-bond donors
3
Molar refractivity
215.75
TPSA
167.01
LogP / Solubility
WLOGP
4.13
MLOGP
3.71
XLogP3
3.5
Consensus LogP
3.78
Log S (ESOL)
-5.8
Class (ESOL)
Slightly soluble
Log S (Ali)
-9.32
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.94
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)
-4.84
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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