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CAS RN: 1394820-69-9
Ningetinib
Product Availability
Choose a grade to view its available package options.
6 package records4 with current stock2 grade groups
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20250221 | 1ml | In stock | Inquiry |
- Product code: starshine_CAS1394820-69-9
- Purity/Analytical Methods: >99.0%
1394820-69-9 / N-[3-fluoro-4-[7-(2-hydroxy-2-methylpropoxy)quinolin-4-yl]oxyphenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide
Basic Information
CAS
1394820-69-9
Multi CAS
No
Molecular Formula
C31H29FN4O5
Molecular Weight
556.600000
Exact Mass
556.212198
SMILES
CC1=C(C(=O)N(N1C)C2=CC=CC=C2)C(=O)NC3=CC(=C(C=C3)OC4=C5C=CC(=CC5=NC=C4)OCC(C)(C)O)F
InChI
InChI=1S/C31H29FN4O5/c1-19-28(30(38)36(35(19)4)21-8-6-5-7-9-21)29(37)34-20-10-13-27(24(32)16-20)41-26-14-15-33-25-17-22(11-12-23(25)26)40-18-31(2,3)39/h5-17,39H,18H2,1-4H3,(H,34,37)
InChIKey
VQYYQSZNRVQLIS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
41
Aromatic heavy atom count
27
Fraction Csp3
0.19
Rotatable bonds
8
H-bond acceptors
8
H-bond donors
2
Molar refractivity
153.71
TPSA
107.61
LogP / Solubility
WLOGP
5.37
MLOGP
4.76
XLogP3
4.8
Consensus LogP
4.98
Log S (ESOL)
-6.63
Class (ESOL)
Insoluble
Log S (Ali)
-8
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.69
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)
-2.31
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.56
Leadlikeness
No
Synthetic Accessibility
5
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