CAS RN: 2445597-31-7
AB-836
Product Availability
Choose a grade to view its available package options.
6 package records5 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20260528 | 10mg | In stock | Shanghai | Inquiry | |
| Batchno.20251229 | 1mg | In stock | Shanghai | Inquiry | |
| Batchno.20251110 | 1mg / 5mg | Out of stock | 8-10 business days | Inquiry | |
| Batchno.20260314 | 25mg | In stock | Shanghai | Inquiry | |
| Batchno.20250125 | 50mg | In stock | Shanghai | Inquiry | |
| Batchno.20250403 | 5mg | In stock | Shanghai | Inquiry |
- Product code: starshine_CAS2445597-31-7
- Purity/Analytical Methods: >99.0%
2445597-31-7 / 3-(3-cyano-4-fluorophenyl)-1-[(1R)-1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-1-methylurea
Basic Information
CAS
2445597-31-7
Multi CAS
No
Molecular Formula
C20H15F3N4O2
Molecular Weight
400.400000
Exact Mass
400.114710
SMILES
C[C@H](C1=CNC(=O)C2=CC(=C(C=C21)F)F)N(C)C(=O)NC3=CC(=C(C=C3)F)C#N
InChI
InChI=1S/C20H15F3N4O2/c1-10(15-9-25-19(28)14-7-18(23)17(22)6-13(14)15)27(2)20(29)26-12-3-4-16(21)11(5-12)8-24/h3-7,9-10H,1-2H3,(H,25,28)(H,26,29)/t10-/m1/s1
InChIKey
WKCMLORRPISTPL-SNVBAGLBSA-N
Computed Properties
Structural Parameters
Heavy atom count
29
Aromatic heavy atom count
16
Fraction Csp3
0.15
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
2
Molar refractivity
100.8
TPSA
88.99
LogP / Solubility
WLOGP
4.04
MLOGP
3.58
XLogP3
2
Consensus LogP
3.21
Log S (ESOL)
-5.08
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.76
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.98
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.29
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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