CAS RN: 1350643-73-0
8-chloro-2-phenyl-3-(1-(9-(tetrahydro-2H-pyran-2-yl)-9H-purin-6-ylamino)ethyl)isoquinolin-1(2H)-one
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.20260624 | 100mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1350643-73-0
- Purity/Analytical Methods: >99.0%
1350643-73-0 / 8-chloro-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]-2-phenylisoquinolin-1-one
Basic Information
CAS
1350643-73-0
Multi CAS
No
Molecular Formula
C27H25ClN6O2
Molecular Weight
501.000000
Exact Mass
500.172752
SMILES
C[C@@H](C1=CC2=C(C(=CC=C2)Cl)C(=O)N1C3=CC=CC=C3)NC4=C5C(=NC=N4)N(C=N5)C6CCCCO6
InChI
InChI=1S/C27H25ClN6O2/c1-17(32-25-24-26(30-15-29-25)33(16-31-24)22-12-5-6-13-36-22)21-14-18-8-7-11-20(28)23(18)27(35)34(21)19-9-3-2-4-10-19/h2-4,7-11,14-17,22H,5-6,12-13H2,1H3,(H,29,30,32)/t17-,22?/m0/s1
InChIKey
PJQUELCFJJXYHV-LBOXEOMUSA-N
Computed Properties
Structural Parameters
Heavy atom count
36
Aromatic heavy atom count
25
Fraction Csp3
0.26
Rotatable bonds
5
H-bond acceptors
8
H-bond donors
1
Molar refractivity
140.76
TPSA
86.86
LogP / Solubility
WLOGP
5.66
MLOGP
5.01
XLogP3
4.8
Consensus LogP
5.16
Log S (ESOL)
-6.69
Class (ESOL)
Insoluble
Log S (Ali)
-7.75
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.21
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)
-1.76
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.56
Leadlikeness
No
Synthetic Accessibility
6.5
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