CAS RN: 439153-64-7
LNK754
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20250226 | 5mg | Out of stock | Inquiry |
- Product code: starshine_CAS439153-64-7
- Purity/Analytical Methods: >99.0%
439153-64-7 / 6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-4-(3-ethynylphenyl)-1-methylquinolin-2-one;(2R,3R)-2,3-dihydroxybutanedioic acid
Basic Information
CAS
439153-64-7
Multi CAS
Yes
Molecular Formula
C33H28CLN3O8
Molecular Weight
630.000000
Exact Mass
629.156493
InChI
InChI=1S/C29H22ClN3O2.C4H6O6/c1-4-19-6-5-7-20(14-19)24-16-28(34)33(3)26-13-10-22(15-25(24)26)29(35,27-17-31-18-32(27)2)21-8-11-23(30)12-9-21;5-1(3(7)8)2(6)4(9)10/h1,5-18,35H,2-3H3;1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.1/s1
InChIKey
WIHRGTVFMAFKLZ-LREBCSMRSA-N
Computed Properties
Structural Parameters
Heavy atom count
45
Aromatic heavy atom count
27
Fraction Csp3
0.15
Rotatable bonds
7
H-bond acceptors
9
H-bond donors
5
Molar refractivity
166.61
TPSA
175.11
LogP / Solubility
WLOGP
2.74
MLOGP
2.46
XLogP3
2.74
Consensus LogP
2.65
Log S (ESOL)
-5.45
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.7
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.87
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-4.62
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6.5
