![CAS 1012104-44-7 1H-BenziMidazole-5-carboxylic acid, 2-[[5-broMo-1-[[2-(triMethylsilyl)ethoxy]Methyl]-1H-indazol-3-yl]aMino]-1-[trans-4-[[(1,1-diMethylethyl)diMethylsilyl]oxy]cyclohexyl]-, ethyl ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1012104-44-7.gif)
CAS RN: 1012104-44-7
1H-BenziMidazole-5-carboxylic acid, 2-[[5-broMo-1-[[2-(triMethylsilyl)ethoxy]Methyl]-1H-indazol-3-yl]aMino]-1-[trans-4-[[(1,1-diMethylethyl)diMethylsilyl]oxy]cyclohexyl]-, ethyl ester
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260413 | 100mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1012104-44-7
- Purity/Analytical Methods: >99.0%
1012104-44-7 / ethyl 2-[[5-bromo-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]amino]-1-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]benzimidazole-5-carboxylate
1H-Benzimidazole-5-carboxylic acid, 2-[[5-bromo-1-[[2-(trimethylsilyl)ethoxy]methyl]-1H-indazol-3-yl]amino]-1-[trans-4-[[(1,1-dimethylethyl)dimethylsilyl]oxy]cyclohexyl]-, ethyl ester | Ethyl 2-((5-bromo-1-((2-(trimethylsilyl)ethoxy)methyl)-1H-indazol-3-yl)amino)-1-((1r,4r)-4-((tert-butyldimethylsilyl)oxy)cyclohexyl)-1H-benzo[d]imidazole-5-carboxylate | trans-Ethyl 2-((5-bromo-1-((2-(trimethylsilyl)ethoxy)methyl)-1H-indazol-3-yl)amino)-1-((1r,4r)-4-((tert-butyldimethylsilyl)oxy)cyclohexyl)-1H-benzo[d]imidazole-5-carboxylate
Basic Information
CAS
1012104-44-7
Multi CAS
No
Molecular Formula
C35H52BrN5O4Si2
Molecular Weight
742.900000
Exact Mass
741.274120
SMILES
CCOC(=O)C1=CC2=C(C=C1)N(C(=N2)NC3=NN(C4=C3C=C(C=C4)Br)COCC[Si](C)(C)C)C5CCC(CC5)O[Si](C)(C)C(C)(C)C
InChI
InChI=1S/C35H52BrN5O4Si2/c1-10-44-33(42)24-11-17-31-29(21-24)37-34(41(31)26-13-15-27(16-14-26)45-47(8,9)35(2,3)4)38-32-28-22-25(36)12-18-30(28)40(39-32)23-43-19-20-46(5,6)7/h11-12,17-18,21-22,26-27H,10,13-16,19-20,23H2,1-9H3,(H,37,38,39)
InChIKey
XDFSDRPZBGYGQH-UHFFFAOYSA-N
Synonyms
1H-Benzimidazole-5-carboxylic acid, 2-[[5-bromo-1-[[2-(trimethylsilyl)ethoxy]methyl]-1H-indazol-3-yl]amino]-1-[trans-4-[[(1,1-dimethylethyl)dimethylsilyl]oxy]cyclohexyl]-, ethyl ester
Ethyl 2-((5-bromo-1-((2-(trimethylsilyl)ethoxy)methyl)-1H-indazol-3-yl)amino)-1-((1r,4r)-4-((tert-butyldimethylsilyl)oxy)cyclohexyl)-1H-benzo[d]imidazole-5-carboxylate
trans-Ethyl 2-((5-bromo-1-((2-(trimethylsilyl)ethoxy)methyl)-1H-indazol-3-yl)amino)-1-((1r,4r)-4-((tert-butyldimethylsilyl)oxy)cyclohexyl)-1H-benzo[d]imidazole-5-carboxylate
ethyl 2-[[5-bromo-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]amino]-1-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]benzimidazole-5-carboxylate
C35H52BrN5O4Si2
Computed Properties
Structural Parameters
Heavy atom count
47
Aromatic heavy atom count
18
Fraction Csp3
0.57
Rotatable bonds
12
H-bond acceptors
9
H-bond donors
1
Molar refractivity
200.09
TPSA
92.43
LogP / Solubility
WLOGP
9.89
MLOGP
8.77
XLogP3
9.89
Consensus LogP
9.52
Log S (ESOL)
-10.17
Class (ESOL)
Insoluble
Log S (Ali)
-12.79
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-14.13
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)
-0.23
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5
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