CAS RN: 1204317-86-1
Edasalonexent
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250222 | 1mg / 5mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1204317-86-1
- Purity/Analytical Methods: >99.0%
1204317-86-1 / N-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethyl]-2-hydroxybenzamide
Edasalonexent | AF3Z6434KS | CAT1004
Basic Information
CAS
1204317-86-1
Multi CAS
Yes
Molecular Formula
C31H42N2O3
Molecular Weight
490.700000
Exact Mass
490.319543
SMILES
CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)NCCNC(=O)C1=CC=CC=C1O
InChI
InChI=1S/C31H42N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-30(35)32-26-27-33-31(36)28-23-21-22-24-29(28)34/h3-4,6-7,9-10,12-13,15-16,18-19,21-24,34H,2,5,8,11,14,17,20,25-27H2,1H3,(H,32,35)(H,33,36)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-
InChIKey
JQLBBYLGWHUHRW-KUBAVDMBSA-N
Synonyms
Edasalonexent
AF3Z6434KS
CAT1004
Benzamide, 2-hydroxy-N-(2-(((4Z,7Z,10Z,13Z,16Z,19Z)-1-oxo-4,7,10,13,16,19-docosahexaen-1-yl)amino)ethyl)-
N-(2-((4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenamido)ethyl)-2-hydroxybenzamide
Computed Properties
Structural Parameters
Heavy atom count
36
Aromatic heavy atom count
6
Fraction Csp3
0.35
Rotatable bonds
18
H-bond acceptors
3
H-bond donors
3
Molar refractivity
150.9
TPSA
78.43
LogP / Solubility
WLOGP
6.72
MLOGP
5.95
XLogP3
7.1
Consensus LogP
6.59
Log S (ESOL)
-6.05
Class (ESOL)
Insoluble
Log S (Ali)
-8.43
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.58
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.94
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4
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