CAS RN: 2243076-67-5
ZXH-3-26
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260522 | 10mg | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS2243076-67-5
- Purity/Analytical Methods: >99.0%
2243076-67-5 / methyl 2-[(9S)-7-(4-chlorophenyl)-4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentylcarbamoyl]-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate
Basic Information
CAS
2243076-67-5
Multi CAS
No
Molecular Formula
C38H37ClN8O7S
Molecular Weight
785.300000
Exact Mass
784.219444
SMILES
CC1=C(SC2=C1C(=N[C@H](C3=NN=C(N32)C)CC(=O)OC)C4=CC=C(C=C4)Cl)C(=O)NCCCCCNC5=CC=CC6=C5C(=O)N(C6=O)C7CCC(=O)NC7=O
InChI
InChI=1S/C38H37ClN8O7S/c1-19-29-31(21-10-12-22(39)13-11-21)42-25(18-28(49)54-3)33-45-44-20(2)46(33)38(29)55-32(19)35(51)41-17-6-4-5-16-40-24-9-7-8-23-30(24)37(53)47(36(23)52)26-14-15-27(48)43-34(26)50/h7-13,25-26,40H,4-6,14-18H2,1-3H3,(H,41,51)(H,43,48,50)/t25-,26?/m0/s1
InChIKey
OTKOFICOCDRNDA-PMCHYTPCSA-N
Computed Properties
Structural Parameters
Heavy atom count
55
Aromatic heavy atom count
22
Fraction Csp3
0.34
Rotatable bonds
12
H-bond acceptors
13
H-bond donors
3
Molar refractivity
202.96
TPSA
194.05
LogP / Solubility
WLOGP
4.47
MLOGP
4
XLogP3
4.6
Consensus LogP
4.36
Log S (ESOL)
-7.03
Class (ESOL)
Insoluble
Log S (Ali)
-9.22
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.91
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
7
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