CAS RN: 1854034-70-0
Bis-sulfone-PEG4-DBCO
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20260606 | 10mg | Out of stock | Inquiry |
- Product code: starshine_CAS1854034-70-0
- Purity/Analytical Methods: >99.0%
1854034-70-0 / N-[2-[2-[2-[2-[3-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethyl]propanoyl]benzamide
Basic Information
CAS
1854034-70-0
Multi CAS
No
Molecular Formula
C54H59N3O12S2
Molecular Weight
1006.200000
Exact Mass
1005.354017
SMILES
CC1=CC=C(C=C1)S(=O)(=O)CC(CS(=O)(=O)C2=CC=C(C=C2)C)C(=O)C3=CC=C(C=C3)C(=O)NCCOCCOCCOCCOCCC(=O)NCCC(=O)N4CC5=CC=CC=C5C#CC6=CC=CC=C64
InChI
InChI=1S/C54H59N3O12S2/c1-40-11-21-48(22-12-40)70(62,63)38-47(39-71(64,65)49-23-13-41(2)14-24-49)53(60)44-17-19-45(20-18-44)54(61)56-28-30-67-32-34-69-36-35-68-33-31-66-29-26-51(58)55-27-25-52(59)57-37-46-9-4-3-7-42(46)15-16-43-8-5-6-10-50(43)57/h3-14,17-24,47H,25-39H2,1-2H3,(H,55,58)(H,56,61)
InChIKey
ADIRLUISORIXON-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
71
Aromatic heavy atom count
30
Fraction Csp3
0.33
Rotatable bonds
27
H-bond acceptors
12
H-bond donors
2
Molar refractivity
268.63
TPSA
200.78
LogP / Solubility
WLOGP
5.69
MLOGP
5.1
XLogP3
4.7
Consensus LogP
5.16
Log S (ESOL)
-8.19
Class (ESOL)
Insoluble
Log S (Ali)
-11.92
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-14.16
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)
-4.82
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
5.5
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