CAS RN: 1835705-55-9
E3 ligase Ligand-Linker Conjugates 8
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| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20250906 | 100mg | Out of stock | Inquiry |
- Product code: starshine_CAS1835705-55-9
- Purity/Analytical Methods: >99.0%
1835705-55-9 / (2S,4R)-1-[(2S)-2-[6-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]hexanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
Basic Information
CAS
1835705-55-9
Multi CAS
No
Molecular Formula
C38H59ClN4O7S
Molecular Weight
751.400000
Exact Mass
750.379299
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)CCCCCOCCOCCOCCCCCCCl)O
InChI
InChI=1S/C38H59ClN4O7S/c1-28-34(51-27-41-28)30-15-13-29(14-16-30)25-40-36(46)32-24-31(44)26-43(32)37(47)35(38(2,3)4)42-33(45)12-8-7-11-19-49-21-23-50-22-20-48-18-10-6-5-9-17-39/h13-16,27,31-32,35,44H,5-12,17-26H2,1-4H3,(H,40,46)(H,42,45)/t31-,32+,35-/m1/s1
InChIKey
MLRLOIWXHCPWFF-MEEYNGGZSA-N
Computed Properties
Structural Parameters
Heavy atom count
51
Aromatic heavy atom count
11
Fraction Csp3
0.68
Rotatable bonds
24
H-bond acceptors
9
H-bond donors
3
Molar refractivity
201.76
TPSA
139.32
LogP / Solubility
WLOGP
5.64
MLOGP
5.03
XLogP3
4.9
Consensus LogP
5.19
Log S (ESOL)
-6.63
Class (ESOL)
Insoluble
Log S (Ali)
-9.79
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-12.1
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)
-3.3
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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