CAS RN: 1957236-20-2
E3 Ligase Ligand-Linker Conjugates 21
Product Availability
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS1957236-20-2
- Purity/Analytical Methods: >99.0%
1957236-20-2 / N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide
Basic Information
CAS
1957236-20-2
Multi CAS
No
Molecular Formula
C23H30N4O9
Molecular Weight
506.500000
Exact Mass
506.201279
SMILES
C1CC(=O)NC(=O)C1N2C(=O)C3=C(C2=O)C(=CC=C3)OCC(=O)NCCOCCOCCOCCN
InChI
InChI=1S/C23H30N4O9/c24-6-8-33-10-12-35-13-11-34-9-7-25-19(29)14-36-17-3-1-2-15-20(17)23(32)27(22(15)31)16-4-5-18(28)26-21(16)30/h1-3,16H,4-14,24H2,(H,25,29)(H,26,28,30)
InChIKey
QIUJTJGNIBUEJO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
36
Aromatic heavy atom count
6
Fraction Csp3
0.52
Rotatable bonds
15
H-bond acceptors
10
H-bond donors
3
Molar refractivity
123.13
TPSA
175.59
LogP / Solubility
WLOGP
-1.41
MLOGP
-1.2
XLogP3
-1.9
Consensus LogP
-1.5
Log S (ESOL)
-1.23
Class (ESOL)
Soluble
Log S (Ali)
-2.7
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.58
Class (SILICOS-IT)
Poorly soluble
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)
-6.81
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5
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![CAS 1957236-36-0 4-[(8-Aminooctyl)amino]-2-(2,6-dioxopiperidin-3-yl)isoindoline-1,3-dione HCl molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1957236-36-0.gif)
![CAS 1957278-93-1 2,4-Imidazolidinedione, 5-cyclopropyl-5-[3-[(3S)-4-(3,5-difluorophenyl)-3-methyl-1-piperazinyl]-3-oxopropyl]-, (5S)- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1957278-93-1.gif)
