CAS RN: 2306388-57-6
PROTAC ERRα ligand 2
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260421 | 10mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS2306388-57-6
- Purity/Analytical Methods: >99.0%
2306388-57-6 / 3-[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]-2-cyanoprop-2-enoic acid
Basic Information
CAS
2306388-57-6
Multi CAS
No
Molecular Formula
C20H13F6NO4
Molecular Weight
445.300000
Exact Mass
445.074877
SMILES
COC1=C(C=CC(=C1)C=C(C#N)C(=O)O)OCC2=C(C=C(C=C2)C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C20H13F6NO4/c1-30-17-7-11(6-13(9-27)18(28)29)2-5-16(17)31-10-12-3-4-14(19(21,22)23)8-15(12)20(24,25)26/h2-8H,10H2,1H3,(H,28,29)
InChIKey
JRWKJGIKIBTXMV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
31
Aromatic heavy atom count
12
Fraction Csp3
0.2
Rotatable bonds
6
H-bond acceptors
4
H-bond donors
1
Molar refractivity
95
TPSA
79.55
LogP / Solubility
WLOGP
5.3
MLOGP
4.7
XLogP3
5
Consensus LogP
5
Log S (ESOL)
-5.83
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.04
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.68
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.67
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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