![CAS 1012104-68-5 1-(4-Hydroxycyclohexyl)-2-[[5-(2-trifluoromethoxyphenyl)-1H-indazol-3-yl]amino]-1H-benzimidazole-5-carboxylic acid (3-methylbutyl)amide molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1012104-68-5.gif)
CAS RN: 1012104-68-5
1-(4-Hydroxycyclohexyl)-2-[[5-(2-trifluoromethoxyphenyl)-1H-indazol-3-yl]amino]-1H-benzimidazole-5-carboxylic acid (3-methylbutyl)amide
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.20250209 | 2mg / 5mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1012104-68-5
- Purity/Analytical Methods: >99.0%
1012104-68-5 / 1-(4-hydroxycyclohexyl)-N-(3-methylbutyl)-2-[[5-[2-(trifluoromethoxy)phenyl]-1H-indazol-3-yl]amino]benzimidazole-5-carboxamide
IRAK inhibitor 4 | IRAK inhibitor 4 (trans) | C33H35F3N6O3
Basic Information
CAS
1012104-68-5
Multi CAS
Yes
Molecular Formula
C33H35F3N6O3
Molecular Weight
620.700000
Exact Mass
620.272273
SMILES
CC(C)CCNC(=O)C1=CC2=C(C=C1)N(C(=N2)NC3=NNC4=C3C=C(C=C4)C5=CC=CC=C5OC(F)(F)F)C6CCC(CC6)O
InChI
InChI=1S/C33H35F3N6O3/c1-19(2)15-16-37-31(44)21-8-14-28-27(18-21)38-32(42(28)22-9-11-23(43)12-10-22)39-30-25-17-20(7-13-26(25)40-41-30)24-5-3-4-6-29(24)45-33(34,35)36/h3-8,13-14,17-19,22-23,43H,9-12,15-16H2,1-2H3,(H,37,44)(H2,38,39,40,41)
InChIKey
QZMAOGLWCNTFCG-UHFFFAOYSA-N
Synonyms
IRAK inhibitor 4
IRAK inhibitor 4 (trans)
C33H35F3N6O3
1-(4-Hydroxycyclohexyl)-2-[[5-(2-trifluoromethoxyphenyl)-1H-indazol-3-yl]amino]-1H-benzimidazole-5-carboxylic acid (3-methylbutyl)amide
1-(4-hydroxycyclohexyl)-N-(3-methylbutyl)-2-[[5-[2-(trifluoromethoxy)phenyl]-1H-indazol-3-yl]amino]benzimidazole-5-carboxamide
Computed Properties
Structural Parameters
Heavy atom count
45
Aromatic heavy atom count
24
Fraction Csp3
0.36
Rotatable bonds
9
H-bond acceptors
7
H-bond donors
4
Molar refractivity
166.53
TPSA
117.09
LogP / Solubility
WLOGP
7.47
MLOGP
6.63
XLogP3
7.6
Consensus LogP
7.23
Log S (ESOL)
-8.2
Class (ESOL)
Insoluble
Log S (Ali)
-10.05
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.98
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
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)
-1.2
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
5.5
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