CAS RN: 1826865-46-6
ZLD-1039
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250124 | 5mg / 25mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1826865-46-6
- Purity/Analytical Methods: >99.0%
1826865-46-6 / 3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[(1-methyl-3-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-4-yl)methyl]-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]benzamide
Basic Information
CAS
1826865-46-6
Multi CAS
No
Molecular Formula
C36H48N6O3
Molecular Weight
612.800000
Exact Mass
612.378789
SMILES
CCN(C1CCOCC1)C2=CC(=CC(=C2C)C(=O)NCC3=C4CCCCC4=C(NC3=O)C)C5=CN=C(C=C5)N6CCN(CC6)C
InChI
InChI=1S/C36H48N6O3/c1-5-42(28-12-18-45-19-13-28)33-21-27(26-10-11-34(37-22-26)41-16-14-40(4)15-17-41)20-31(24(33)2)35(43)38-23-32-30-9-7-6-8-29(30)25(3)39-36(32)44/h10-11,20-22,28H,5-9,12-19,23H2,1-4H3,(H,38,43)(H,39,44)
InChIKey
SZAYCVHJDOWSNY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
45
Aromatic heavy atom count
18
Fraction Csp3
0.53
Rotatable bonds
8
H-bond acceptors
7
H-bond donors
2
Molar refractivity
180.59
TPSA
93.8
LogP / Solubility
WLOGP
4.62
MLOGP
4.11
XLogP3
4.5
Consensus LogP
4.41
Log S (ESOL)
-6.32
Class (ESOL)
Insoluble
Log S (Ali)
-7.92
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.44
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
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)
-3.18
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5.5
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