![CAS 1256245-85-8 3-[[(8α,9S)-6′-Methoxycinchonan-9-yl]aMino]-4-[[4-(trifluoroMethyl)phenyl]aMino]-3-Cyclobutene-1,2-dione molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1256245-85-8.gif)
CAS RN: 1256245-85-8
3-[[(8α,9S)-6′-Methoxycinchonan-9-yl]aMino]-4-[[4-(trifluoroMethyl)phenyl]aMino]-3-Cyclobutene-1,2-dione
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.20250318 | 10mg / 50mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1256245-85-8
- Purity/Analytical Methods: >99.0%
1256245-85-8 / 3-[[(S)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]amino]-4-[4-(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione
Basic Information
CAS
1256245-85-8
Multi CAS
No
Molecular Formula
C31H29F3N4O3
Molecular Weight
562.600000
Exact Mass
562.219175
SMILES
COC1=CC2=C(C=CN=C2C=C1)[C@@H]([C@@H]3C[C@@H]4CCN3C[C@@H]4C=C)NC5=C(C(=O)C5=O)NC6=CC=C(C=C6)C(F)(F)F
InChI
InChI=1S/C31H29F3N4O3/c1-3-17-16-38-13-11-18(17)14-25(38)26(22-10-12-35-24-9-8-21(41-2)15-23(22)24)37-28-27(29(39)30(28)40)36-20-6-4-19(5-7-20)31(32,33)34/h3-10,12,15,17-18,25-26,36-37H,1,11,13-14,16H2,2H3/t17-,18-,25-,26-/m0/s1
InChIKey
CXSJHIJBMDWYPB-JZWJADFXSA-N
Computed Properties
Structural Parameters
Heavy atom count
41
Aromatic heavy atom count
20
Fraction Csp3
0.32
Rotatable bonds
8
H-bond acceptors
7
H-bond donors
2
Molar refractivity
152.51
TPSA
83.56
LogP / Solubility
WLOGP
5.65
MLOGP
5.02
XLogP3
5.7
Consensus LogP
5.46
Log S (ESOL)
-6.72
Class (ESOL)
Insoluble
Log S (Ali)
-8.25
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.97
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)
-2.14
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.56
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10
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