![CAS 2446154-84-1 1H-Indole-1-butanoic acid, 3-[3-[[[3-(2,6-dichlorophenyl)-5-methyl-4-isoxazolyl]methyl]amino]benzoyl]- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2446154-84-1.gif)
CAS RN: 2446154-84-1
1H-Indole-1-butanoic acid, 3-[3-[[[3-(2,6-dichlorophenyl)-5-methyl-4-isoxazolyl]methyl]amino]benzoyl]-
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250627 | 5mg / 10mg / 25mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS2446154-84-1
- Purity/Analytical Methods: >99.0%
2446154-84-1 / 4-[3-[3-[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methylamino]benzoyl]indol-1-yl]butanoic acid
Basic Information
CAS
2446154-84-1
Multi CAS
No
Molecular Formula
C30H25Cl2N3O4
Molecular Weight
562.400000
Exact Mass
561.122212
SMILES
CC1=C(C(=NO1)C2=C(C=CC=C2Cl)Cl)CNC3=CC=CC(=C3)C(=O)C4=CN(C5=CC=CC=C54)CCCC(=O)O
InChI
InChI=1S/C30H25Cl2N3O4/c1-18-22(29(34-39-18)28-24(31)10-5-11-25(28)32)16-33-20-8-4-7-19(15-20)30(38)23-17-35(14-6-13-27(36)37)26-12-3-2-9-21(23)26/h2-5,7-12,15,17,33H,6,13-14,16H2,1H3,(H,36,37)
InChIKey
VIWYGRDFHWYDRW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
39
Aromatic heavy atom count
26
Fraction Csp3
0.17
Rotatable bonds
10
H-bond acceptors
6
H-bond donors
2
Molar refractivity
152.7
TPSA
97.36
LogP / Solubility
WLOGP
7.62
MLOGP
6.75
XLogP3
6.4
Consensus LogP
6.92
Log S (ESOL)
-7.96
Class (ESOL)
Insoluble
Log S (Ali)
-9.67
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.84
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)
-0.74
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
5
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