CAS RN: 2229037-09-4
TL 13-110
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250917 | 5mg | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS2229037-09-4
- Purity/Analytical Methods: >99.0%
2229037-09-4 / 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-[[1,3-dioxo-2-(2-oxopiperidin-3-yl)isoindol-4-yl]amino]acetamide
Basic Information
CAS
2229037-09-4
Multi CAS
No
Molecular Formula
C49H62ClN9O9S
Molecular Weight
988.600000
Exact Mass
987.407974
SMILES
CC1=CC(=C(C=C1C2CCN(CC2)CCOCCOCCNC(=O)CNC3=CC=CC4=C3C(=O)N(C4=O)C5CCCNC5=O)OC(C)C)NC6=NC=C(C(=N6)NC7=CC=CC=C7S(=O)(=O)C(C)C)Cl
InChI
InChI=1S/C49H62ClN9O9S/c1-30(2)68-41-27-35(32(5)26-39(41)56-49-54-28-36(50)45(57-49)55-37-11-6-7-14-42(37)69(64,65)31(3)4)33-15-19-58(20-16-33)21-23-67-25-24-66-22-18-51-43(60)29-53-38-12-8-10-34-44(38)48(63)59(47(34)62)40-13-9-17-52-46(40)61/h6-8,10-12,14,26-28,30-31,33,40,53H,9,13,15-25,29H2,1-5H3,(H,51,60)(H,52,61)(H2,54,55,56,57)
InChIKey
IJAANTOEOXWPKC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
69
Aromatic heavy atom count
24
Fraction Csp3
0.47
Rotatable bonds
22
H-bond acceptors
15
H-bond donors
5
Molar refractivity
263.84
TPSA
222.52
LogP / Solubility
WLOGP
6.21
MLOGP
5.56
XLogP3
7
Consensus LogP
6.26
Log S (ESOL)
-8.69
Class (ESOL)
Insoluble
Log S (Ali)
-12.15
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-13.88
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)
-4.34
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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