CAS RN: 2010159-45-0
E3 ligase Ligand-Linker Conjugates 13
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260104 | 100mg / 500mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS2010159-45-0
- Purity/Analytical Methods: >99.0%
2010159-45-0 / (2S,4R)-1-[(2S)-2-[[2-[2-(2-azidoethoxy)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
2010159-45-0
Multi CAS
No
Molecular Formula
C28H39N7O6S
Molecular Weight
601.700000
Exact Mass
601.268253
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)COCCOCCN=[N+]=[N-])O
InChI
InChI=1S/C28H39N7O6S/c1-18-24(42-17-31-18)20-7-5-19(6-8-20)14-30-26(38)22-13-21(36)15-35(22)27(39)25(28(2,3)4)33-23(37)16-41-12-11-40-10-9-32-34-29/h5-8,17,21-22,25,36H,9-16H2,1-4H3,(H,30,38)(H,33,37)/t21-,22+,25-/m1/s1
InChIKey
SDSUWMZOAFJCPF-OTNCWRBYSA-N
Computed Properties
Structural Parameters
Heavy atom count
42
Aromatic heavy atom count
11
Fraction Csp3
0.57
Rotatable bonds
14
H-bond acceptors
9
H-bond donors
3
Molar refractivity
157.3
TPSA
178.85
LogP / Solubility
WLOGP
2.57
MLOGP
2.31
XLogP3
3
Consensus LogP
2.63
Log S (ESOL)
-4.46
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.35
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.39
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)
-4.57
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5
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