![CAS 1263132-08-6 3,4,5-trimethoxy-N-[[4-methyl-3-[(4-phenylbenzoyl)amino]phenyl]carbamothioyl]benzamide molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1263132-08-6.gif)
CAS RN: 1263132-08-6
3,4,5-trimethoxy-N-[[4-methyl-3-[(4-phenylbenzoyl)amino]phenyl]carbamothioyl]benzamide
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20251005 | 1mg / 5mg / 10mg / 25mg | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS1263132-08-6
- Purity/Analytical Methods: >99.0%
1263132-08-6 / 3,4,5-trimethoxy-N-[[4-methyl-3-[(4-phenylbenzoyl)amino]phenyl]carbamothioyl]benzamide
Basic Information
CAS
1263132-08-6
Multi CAS
No
Molecular Formula
C31H29N3O5S
Molecular Weight
555.600000
Exact Mass
555.182792
SMILES
CC1=C(C=C(C=C1)NC(=S)NC(=O)C2=CC(=C(C(=C2)OC)OC)OC)NC(=O)C3=CC=C(C=C3)C4=CC=CC=C4
InChI
InChI=1S/C31H29N3O5S/c1-19-10-15-24(32-31(40)34-30(36)23-16-26(37-2)28(39-4)27(17-23)38-3)18-25(19)33-29(35)22-13-11-21(12-14-22)20-8-6-5-7-9-20/h5-18H,1-4H3,(H,33,35)(H2,32,34,36,40)
InChIKey
CTXQODCQOSYYDE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
40
Aromatic heavy atom count
24
Fraction Csp3
0.13
Rotatable bonds
8
H-bond acceptors
6
H-bond donors
3
Molar refractivity
160.8
TPSA
97.92
LogP / Solubility
WLOGP
6.07
MLOGP
5.38
XLogP3
6.3
Consensus LogP
5.92
Log S (ESOL)
-7.02
Class (ESOL)
Insoluble
Log S (Ali)
-8.5
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.27
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)
-1.8
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5
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