![CAS 1263131-92-5 [1,1′-Biphenyl]-4-carboxaMide, N-[5-[[iMino[(3,4,5-triMethoxybenzoyl)aMino]Methyl]aMino]-2-Methylphenyl]- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1263131-92-5.gif)
CAS RN: 1263131-92-5
[1,1′-Biphenyl]-4-carboxaMide, N-[5-[[iMino[(3,4,5-triMethoxybenzoyl)aMino]Methyl]aMino]-2-Methylphenyl]-
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.20260325 | 10mg / 25mg | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS1263131-92-5
- Purity/Analytical Methods: >99.0%
1263131-92-5 / 3,4,5-trimethoxy-N-[N'-[4-methyl-3-[(4-phenylbenzoyl)amino]phenyl]carbamimidoyl]benzamide
Basic Information
CAS
1263131-92-5
Multi CAS
No
Molecular Formula
C31H30N4O5
Molecular Weight
538.600000
Exact Mass
538.221620
SMILES
CC1=C(C=C(C=C1)N=C(N)NC(=O)C2=CC(=C(C(=C2)OC)OC)OC)NC(=O)C3=CC=C(C=C3)C4=CC=CC=C4
InChI
InChI=1S/C31H30N4O5/c1-19-10-15-24(33-31(32)35-30(37)23-16-26(38-2)28(40-4)27(17-23)39-3)18-25(19)34-29(36)22-13-11-21(12-14-22)20-8-6-5-7-9-20/h5-18H,1-4H3,(H,34,36)(H3,32,33,35,37)
InChIKey
BKTMNLKJWHVZRN-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
155.86
TPSA
124.27
LogP / Solubility
WLOGP
5.32
MLOGP
4.72
XLogP3
5.5
Consensus LogP
5.18
Log S (ESOL)
-6.44
Class (ESOL)
Insoluble
Log S (Ali)
-7.81
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.53
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.23
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.56
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5
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