CAS RN: 1433497-19-8
LY2955303
Product Availability
Choose a grade to view its available package options.
6 package records4 with current stock2 grade groups
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260615 | 5mg / 10mg / 25mg | Confirm by inquiry | Shanghai, Shandong | Inquiry |
- Product code: starshine_CAS1433497-19-8
- Purity/Analytical Methods: >99.0%
1433497-19-8 / 4-[5-(3,5-ditert-butylphenyl)-1-[4-(4-methylpiperazine-1-carbonyl)phenyl]pyrazol-3-yl]benzoic acid
Basic Information
CAS
1433497-19-8
Multi CAS
No
Molecular Formula
C36H42N4O3
Molecular Weight
578.700000
Exact Mass
578.325691
SMILES
CC(C)(C)C1=CC(=CC(=C1)C2=CC(=NN2C3=CC=C(C=C3)C(=O)N4CCN(CC4)C)C5=CC=C(C=C5)C(=O)O)C(C)(C)C
InChI
InChI=1S/C36H42N4O3/c1-35(2,3)28-20-27(21-29(22-28)36(4,5)6)32-23-31(24-8-10-26(11-9-24)34(42)43)37-40(32)30-14-12-25(13-15-30)33(41)39-18-16-38(7)17-19-39/h8-15,20-23H,16-19H2,1-7H3,(H,42,43)
InChIKey
YVXYHNKIOFSFMZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
43
Aromatic heavy atom count
23
Fraction Csp3
0.36
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
1
Molar refractivity
172.2
TPSA
78.67
LogP / Solubility
WLOGP
6.89
MLOGP
6.11
XLogP3
5.1
Consensus LogP
6.03
Log S (ESOL)
-7.83
Class (ESOL)
Insoluble
Log S (Ali)
-9.28
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.74
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.36
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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