CAS RN: 2229037-19-6
TL13-112
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250509 | 10mg | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS2229037-19-6
- Purity/Analytical Methods: >99.0%
2229037-19-6 / N-[2-[2-[2-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]ethoxy]ethoxy]ethyl]-2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetamide
Basic Information
CAS
2229037-19-6
Multi CAS
No
Molecular Formula
C49H60ClN9O10S
Molecular Weight
1002.600000
Exact Mass
1001.387238
SMILES
CC1=CC(=C(C=C1C2CCN(CC2)CCOCCOCCNC(=O)CNC3=CC=CC4=C3C(=O)N(C4=O)C5CCC(=O)NC5=O)OC(C)C)NC6=NC=C(C(=N6)NC7=CC=CC=C7S(=O)(=O)C(C)C)Cl
InChI
InChI=1S/C49H60ClN9O10S/c1-29(2)69-40-26-34(31(5)25-38(40)55-49-53-27-35(50)45(57-49)54-36-10-6-7-12-41(36)70(65,66)30(3)4)32-15-18-58(19-16-32)20-22-68-24-23-67-21-17-51-43(61)28-52-37-11-8-9-33-44(37)48(64)59(47(33)63)39-13-14-42(60)56-46(39)62/h6-12,25-27,29-30,32,39,52H,13-24,28H2,1-5H3,(H,51,61)(H,56,60,62)(H2,53,54,55,57)
InChIKey
XIRQUXILNXIWDI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
70
Aromatic heavy atom count
24
Fraction Csp3
0.45
Rotatable bonds
22
H-bond acceptors
16
H-bond donors
5
Molar refractivity
263.98
TPSA
239.59
LogP / Solubility
WLOGP
5.74
MLOGP
5.14
XLogP3
6.4
Consensus LogP
5.76
Log S (ESOL)
-8.47
Class (ESOL)
Insoluble
Log S (Ali)
-11.92
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-13.58
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)
-4.76
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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