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CAS 2271036-44-1 E3 ligase Ligand-Linker Conjugates 50 molecular structure lightbox
CAS RN: 2271036-44-1

E3 ligase Ligand-Linker Conjugates 50

  • Product code: SSC-110747
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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: 1g
  • Available purity: ≥97%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 2271036-44-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥97% 0 Out of Stock Hong Kong Inquiry

2271036-44-1 / 4-[2-(2-azidoethoxy)ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

Standard CAS: 2271036-44-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2271036-44-1
Multi CAS
No
Molecular Formula
C17H18N6O5
Molecular Weight
386.400000
Exact Mass
386.133868
SMILES
C1CC(=O)NC(=O)C1N2C(=O)C3=C(C2=O)C(=CC=C3)NCCOCCN=[N+]=[N-]
InChI
InChI=1S/C17H18N6O5/c18-22-20-7-9-28-8-6-19-11-3-1-2-10-14(11)17(27)23(16(10)26)12-4-5-13(24)21-15(12)25/h1-3,12,19H,4-9H2,(H,21,24,25)
InChIKey
NJPMWHWTBBYBDY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
28
Aromatic heavy atom count
6
Fraction Csp3
0.41
Rotatable bonds
8
H-bond acceptors
7
H-bond donors
2
Molar refractivity
96.44
TPSA
153.57

LogP / Solubility

WLOGP
0.83
MLOGP
0.75
XLogP3
1.6
Consensus LogP
1.06
Log S (ESOL)
-2.39
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.33
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.82
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.49

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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