![CAS 801312-28-7 6-[[3-[(Dimethylamino)carbonyl]phenyl]sulfonyl]-4-[(3-methoxyphenyl)amino]-8-methyl-3-quinolinecarboxamide molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/801312-28-7.gif)
CAS RN: 801312-28-7
6-[[3-[(Dimethylamino)carbonyl]phenyl]sulfonyl]-4-[(3-methoxyphenyl)amino]-8-methyl-3-quinolinecarboxamide
Product Availability
Choose a grade to view its available package options.
4 package records4 with current stock2 grade groups
- Product code: starshine_CAS801312-28-7
- Purity/Analytical Methods: >99.0%
801312-28-7 / 6-[3-(dimethylcarbamoyl)phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide
Basic Information
CAS
801312-28-7
Multi CAS
Yes
Molecular Formula
C27H26N4O5S
Molecular Weight
518.600000
Exact Mass
518.162391
InChI
InChI=1S/C27H26N4O5S/c1-16-11-21(37(34,35)20-10-5-7-17(12-20)27(33)31(2)3)14-22-24(16)29-15-23(26(28)32)25(22)30-18-8-6-9-19(13-18)36-4/h5-15H,1-4H3,(H2,28,32)(H,29,30)
InChIKey
JFHROPTYMMSOLG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
37
Aromatic heavy atom count
22
Fraction Csp3
0.15
Rotatable bonds
7
H-bond acceptors
7
H-bond donors
2
Molar refractivity
141.19
TPSA
131.69
LogP / Solubility
WLOGP
3.93
MLOGP
3.5
XLogP3
3.8
Consensus LogP
3.74
Log S (ESOL)
-5.51
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.65
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.13
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)
-3.09
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4.5
Customers Also Viewed
-
6-iodo-4-(3-MethoxyphenylaMino)-8-Methylquinoline-3-carboxaMide
- CAS RN: 801315-47-9
- Product Code: starshine_CAS801315-47-9
- Purity/Analytical method: >99.0%
-
-
-
Methyl 3-(3-carbaMoyl-4-(3-MethoxyphenylaMino)-8-Methylquinolin-6-ylthio)benzoate
- CAS RN: 801316-10-9
- Product Code: SSC-189124
-
4-Aminomethyl-6-methyl-pyridazin-3-ol
- CAS RN: 802021-93-8
- Product Code: starshine_CAS802021-93-8
- Purity/Analytical method: >99.0%
-
2-amino-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carbonitrile
- CAS RN: 802025-35-0
- Product Code: starshine_CAS802025-35-0
- Purity/Analytical method: >99.0%
![CAS 802025-35-0 2-amino-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carbonitrile molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/802025-35-0.gif)