CAS RN: 1057394-06-5
AL 8697
Product Availability
Choose a grade to view its available package options.
6 package records5 with current stock1 grade group
- Product code: SSC-007443
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 | Hong Kong | Inquiry |
1057394-06-5 / 3-(3-tert-butyl-6,8-difluoro-[1,2,4]triazolo[4,3-a]pyridin-7-yl)-N-cyclopropyl-5-fluoro-4-methylbenzamide
AL 8697 | AL8697 | MFCD28133371
Basic Information
CAS
1057394-06-5
Multi CAS
No
Molecular Formula
C21H21F3N4O
Molecular Weight
402.400000
Exact Mass
402.166746
SMILES
CC1=C(C=C(C=C1F)C(=O)NC2CC2)C3=C(C4=NN=C(N4C=C3F)C(C)(C)C)F
InChI
InChI=1S/C21H21F3N4O/c1-10-13(7-11(8-14(10)22)19(29)25-12-5-6-12)16-15(23)9-28-18(17(16)24)26-27-20(28)21(2,3)4/h7-9,12H,5-6H2,1-4H3,(H,25,29)
InChIKey
ZVBTZTQYHOXIBC-UHFFFAOYSA-N
Synonyms
AL 8697
AL8697
MFCD28133371
3-(3-tert-butyl-6,8-difluoro-[1,2,4]triazolo[4,3-a]pyridin-7-yl)-N-cyclopropyl-5-fluoro-4-methylbenzamide
CHEMBL2087742
Computed Properties
Structural Parameters
Heavy atom count
29
Aromatic heavy atom count
15
Fraction Csp3
0.38
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
102.22
TPSA
59.29
LogP / Solubility
WLOGP
4.31
MLOGP
3.82
XLogP3
5
Consensus LogP
4.38
Log S (ESOL)
-5.24
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.97
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.21
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.11
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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