CAS RN: 801311-41-1
3-(3-carbaMoyl-4-(3-MethoxyphenylaMino)-8-Methylquinolin-6-ylsulfonyl)benzoic acid
- Product code: SSC-189120
Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 1g, 0.1g, 0.25g
- Available purity: >95%
- Inventory rows with stock: 2
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | -- | 2 In Stock | Beijing | Inquiry |
| 1g | >95% | 2 In Stock | Hong Kong | Inquiry |
| 0.1g | -- | 0 Out of Stock | Beijing | Inquiry |
| 0.1g | >95% | 0 Out of Stock | Shenzhen | Inquiry |
| 0.25g | -- | 0 Out of Stock | Beijing | Inquiry |
| 0.25g | >95% | 0 Out of Stock | Hong Kong | Inquiry |
801311-41-1 / 3-[3-carbamoyl-4-(3-methoxyanilino)-8-methylquinolin-6-yl]sulfonylbenzoic acid
Basic Information
CAS
801311-41-1
Multi CAS
No
Molecular Formula
C25H21N3O6S
Molecular Weight
491.500000
Exact Mass
491.115107
InChI
InChI=1S/C25H21N3O6S/c1-14-9-19(35(32,33)18-8-3-5-15(10-18)25(30)31)12-20-22(14)27-13-21(24(26)29)23(20)28-16-6-4-7-17(11-16)34-2/h3-13H,1-2H3,(H2,26,29)(H,27,28)(H,30,31)
InChIKey
SZZXZRJNNBZBOV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
35
Aromatic heavy atom count
22
Fraction Csp3
0.08
Rotatable bonds
7
H-bond acceptors
7
H-bond donors
3
Molar refractivity
130.13
TPSA
148.68
LogP / Solubility
WLOGP
3.93
MLOGP
3.49
XLogP3
3.8
Consensus LogP
3.74
Log S (ESOL)
-5.36
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.42
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.95
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.93
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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