CAS RN: 2244520-98-5

Homo-PROTAC cereblon degrader 1

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  • Product code: starshine_CAS2244520-98-5
  • Purity/Analytical Methods: >99.0%
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2244520-98-5 / 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione

Standard CAS: 2244520-98-5 Multi CAS: No

Basic Information

CAS
2244520-98-5
Multi CAS
No
Molecular Formula
C32H32N6O10
Molecular Weight
660.600000
Exact Mass
660.217991
SMILES
C1CC(=O)NC(=O)C1N2C(=O)C3=C(C2=O)C(=CC=C3)NCCOCCOCCNC4=CC=CC5=C4C(=O)N(C5=O)C6CCC(=O)NC6=O
InChI
InChI=1S/C32H32N6O10/c39-23-9-7-21(27(41)35-23)37-29(43)17-3-1-5-19(25(17)31(37)45)33-11-13-47-15-16-48-14-12-34-20-6-2-4-18-26(20)32(46)38(30(18)44)22-8-10-24(40)36-28(22)42/h1-6,21-22,33-34H,7-16H2,(H,35,39,41)(H,36,40,42)
InChIKey
OXIPFLHBDVDLDS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
48
Aromatic heavy atom count
12
Fraction Csp3
0.38
Rotatable bonds
13
H-bond acceptors
12
H-bond donors
4
Molar refractivity
164.84
TPSA
209.62

LogP / Solubility

WLOGP
0.05
MLOGP
0.1
XLogP3
0.8
Consensus LogP
0.32
Log S (ESOL)
-3.29
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.01
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.55
Class (SILICOS-IT)
Slightly 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)
-6.72

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
6.5

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