CAS RN: 2376187-16-3
SJF620
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| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20260411 | 1mg | Out of stock | Inquiry |
- Product code: starshine_CAS2376187-16-3
- Purity/Analytical Methods: >99.0%
2376187-16-3 / 3-[6-[2-[2-[2-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethoxy]ethoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
Basic Information
CAS
2376187-16-3
Multi CAS
No
Molecular Formula
C41H44N8O7
Molecular Weight
760.800000
Exact Mass
760.333296
SMILES
C1CC(=O)NC(=O)C1N2CC3=C(C2=O)C=CC(=C3)OCCOCCOCCN4CCC(CC4)N5C6=NC=NC(=C6C(=N5)C7=CC=C(C=C7)OC8=CC=CC=C8)N
InChI
InChI=1S/C41H44N8O7/c42-38-36-37(27-6-8-31(9-7-27)56-30-4-2-1-3-5-30)46-49(39(36)44-26-43-38)29-14-16-47(17-15-29)18-19-53-20-21-54-22-23-55-32-10-11-33-28(24-32)25-48(41(33)52)34-12-13-35(50)45-40(34)51/h1-11,24,26,29,34H,12-23,25H2,(H2,42,43,44)(H,45,50,51)
InChIKey
UJJYPBWMGIPXOE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
56
Aromatic heavy atom count
27
Fraction Csp3
0.37
Rotatable bonds
15
H-bond acceptors
13
H-bond donors
2
Molar refractivity
206.02
TPSA
176.26
LogP / Solubility
WLOGP
4.38
MLOGP
3.92
XLogP3
3.2
Consensus LogP
3.83
Log S (ESOL)
-6.68
Class (ESOL)
Insoluble
Log S (Ali)
-8.96
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.04
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-4.25
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
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