CAS RN: 2229856-58-8
CCT-367766
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20251217 | 1mg | Out of stock | Inquiry |
- Product code: starshine_CAS2229856-58-8
- Purity/Analytical Methods: >99.0%
2229856-58-8 / N-[2-chloro-5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)phenyl]-2-[[4-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethoxy]ethyl]piperazin-1-yl]methyl]quinoline-6-carboxamide
Basic Information
CAS
2229856-58-8
Multi CAS
No
Molecular Formula
C49H48ClN7O11
Molecular Weight
946.400000
Exact Mass
945.310033
SMILES
C1CC(=O)NC(=O)C1N2C(=O)C3=C(C2=O)C(=CC=C3)OCCOCCOCCN4CCN(CC4)CC5=NC6=C(C=C5)C=C(C=C6)C(=O)NC7=C(C=CC(=C7)NC(=O)C8=CC9=C(C=C8)OCCO9)Cl
InChI
InChI=1S/C49H48ClN7O11/c50-36-9-8-33(52-45(59)32-6-12-40-42(27-32)68-25-24-66-40)28-38(36)53-46(60)31-5-10-37-30(26-31)4-7-34(51-37)29-56-16-14-55(15-17-56)18-19-64-20-21-65-22-23-67-41-3-1-2-35-44(41)49(63)57(48(35)62)39-11-13-43(58)54-47(39)61/h1-10,12,26-28,39H,11,13-25,29H2,(H,52,59)(H,53,60)(H,54,58,61)
InChIKey
MYFXVOSCUJQYET-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
68
Aromatic heavy atom count
28
Fraction Csp3
0.33
Rotatable bonds
17
H-bond acceptors
14
H-bond donors
3
Molar refractivity
248.5
TPSA
207.27
LogP / Solubility
WLOGP
4.8
MLOGP
4.31
XLogP3
3.5
Consensus LogP
4.2
Log S (ESOL)
-7.91
Class (ESOL)
Insoluble
Log S (Ali)
-10.78
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.83
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)
-5.09
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
7.5
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