![CAS 1311982-88-3 N-(3-Azidopropyl)-4-(2,6-di-tert-butyl-4-(6-(4-Methylpiperazin-1-yl)-1H-benzo[d]iMidazol-2-yl)phenoxy)butanaMide molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1311982-88-3.gif)
CAS RN: 1311982-88-3
N-(3-Azidopropyl)-4-(2,6-di-tert-butyl-4-(6-(4-Methylpiperazin-1-yl)-1H-benzo[d]iMidazol-2-yl)phenoxy)butanaMide
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.20251226 | 1mg / 5mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1311982-88-3
- Purity/Analytical Methods: >99.0%
1311982-88-3 / N-(3-azidopropyl)-4-[2,6-ditert-butyl-4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]butanamide
Basic Information
CAS
1311982-88-3
Multi CAS
No
Molecular Formula
C33H48N8O2
Molecular Weight
588.800000
Exact Mass
588.390023
SMILES
CC(C)(C)C1=CC(=CC(=C1OCCCC(=O)NCCCN=[N+]=[N-])C(C)(C)C)C2=NC3=C(N2)C=C(C=C3)N4CCN(CC4)C
InChI
InChI=1S/C33H48N8O2/c1-32(2,3)25-20-23(31-37-27-12-11-24(22-28(27)38-31)41-17-15-40(7)16-18-41)21-26(33(4,5)6)30(25)43-19-8-10-29(42)35-13-9-14-36-39-34/h11-12,20-22H,8-10,13-19H2,1-7H3,(H,35,42)(H,37,38)
InChIKey
LTPQCIXFOJELHJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
43
Aromatic heavy atom count
15
Fraction Csp3
0.58
Rotatable bonds
11
H-bond acceptors
6
H-bond donors
2
Molar refractivity
175.01
TPSA
122.25
LogP / Solubility
WLOGP
6.55
MLOGP
5.81
XLogP3
7.3
Consensus LogP
6.55
Log S (ESOL)
-7.15
Class (ESOL)
Insoluble
Log S (Ali)
-9.12
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.25
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)
-1.66
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5
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