![CAS 950769-51-4 N-[5-(1,1-Dimethylethyl)-3-isoxazolyl]-N’-[4-(7-hydroxyimidazo[2,1-b]benzothiazol-2-yl)phenyl]urea molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/950769-51-4.gif)
CAS RN: 950769-51-4
N-[5-(1,1-Dimethylethyl)-3-isoxazolyl]-N’-[4-(7-hydroxyimidazo[2,1-b]benzothiazol-2-yl)phenyl]urea
- Product code: SSC-210288
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
950769-51-4 / 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(6-hydroxyimidazo[2,1-b][1,3]benzothiazol-2-yl)phenyl]urea
Basic Information
CAS
950769-51-4
Multi CAS
No
Molecular Formula
C23H21N5O3S
Molecular Weight
447.500000
Exact Mass
447.136511
InChI
InChI=1S/C23H21N5O3S/c1-23(2,3)19-11-20(27-31-19)26-21(30)24-14-6-4-13(5-7-14)16-12-28-17-9-8-15(29)10-18(17)32-22(28)25-16/h4-12,29H,1-3H3,(H2,24,26,27,30)
InChIKey
GREBSQQIJHEOEL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
32
Aromatic heavy atom count
23
Fraction Csp3
0.17
Rotatable bonds
3
H-bond acceptors
7
H-bond donors
3
Molar refractivity
125.52
TPSA
104.69
LogP / Solubility
WLOGP
5.85
MLOGP
5.18
XLogP3
5.6
Consensus LogP
5.54
Log S (ESOL)
-6.63
Class (ESOL)
Insoluble
Log S (Ali)
-7.45
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.79
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.3
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5
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