CAS RN: 1125632-93-0
Takeda-6d
Product Availability
Choose a grade to view its available package options.
5 package records5 with current stock1 grade group
- Product code: SSC-012931
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: 0.1g
- 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 |
|---|---|---|---|---|
| 0.1g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
1125632-93-0 / 2-chloro-3-(1-cyanocyclopropyl)-N-[5-[[2-(cyclopropanecarbonylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]-2-fluorophenyl]benzamide
Takeda-6d | 2-Chloro-3-(1-Cyanocyclopropyl)-N-[5-({2-[(Cyclopropylcarbonyl)amino][1,3]thiazolo[5,4-B]pyridin-5-Yl}oxy)-2-Fluorophenyl]benzamide | 2-chloro-3-(1-cyanocyclopropyl)-N-(5-((2-(cyclopropanecarboxamido)thiazolo[5,4-b]pyridin-5-yl)oxy)-2-fluorophenyl)benzamide
Basic Information
CAS
1125632-93-0
Multi CAS
No
Molecular Formula
C27H19ClFN5O3S
Molecular Weight
548.000000
Exact Mass
547.088117
SMILES
C1CC1C(=O)NC2=NC3=C(S2)N=C(C=C3)OC4=CC(=C(C=C4)F)NC(=O)C5=C(C(=CC=C5)C6(CC6)C#N)Cl
InChI
InChI=1S/C27H19ClFN5O3S/c28-22-16(2-1-3-17(22)27(13-30)10-11-27)24(36)31-20-12-15(6-7-18(20)29)37-21-9-8-19-25(33-21)38-26(32-19)34-23(35)14-4-5-14/h1-3,6-9,12,14H,4-5,10-11H2,(H,31,36)(H,32,34,35)
InChIKey
MDPMAXSABUPRJI-UHFFFAOYSA-N
Synonyms
Takeda-6d
2-Chloro-3-(1-Cyanocyclopropyl)-N-[5-({2-[(Cyclopropylcarbonyl)amino][1,3]thiazolo[5,4-B]pyridin-5-Yl}oxy)-2-Fluorophenyl]benzamide
2-chloro-3-(1-cyanocyclopropyl)-N-(5-((2-(cyclopropanecarboxamido)thiazolo[5,4-b]pyridin-5-yl)oxy)-2-fluorophenyl)benzamide
2-Chloro-3-(1-cyanocyclopropyl)-N-[5-[[2-[(cyclopropylcarbonyl)amino][1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]-2-fluorophenyl]benzamide
C27H19ClFN5O3S
Computed Properties
Structural Parameters
Heavy atom count
38
Aromatic heavy atom count
21
Fraction Csp3
0.22
Rotatable bonds
7
H-bond acceptors
7
H-bond donors
2
Molar refractivity
141.17
TPSA
117
LogP / Solubility
WLOGP
6.43
MLOGP
5.7
XLogP3
5
Consensus LogP
5.71
Log S (ESOL)
-7.24
Class (ESOL)
Insoluble
Log S (Ali)
-8.7
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.4
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)
-1.5
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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