CAS RN: 2086772-26-9
JNJ-64619178
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260510 | 1mg / 5mg / 25mg | Confirm by inquiry | Shanghai, Hebei | Inquiry |
- Product code: SSC-098062
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 |
2086772-26-9 / (1S,2R,3S,5R)-3-[2-(2-amino-3-bromoquinolin-7-yl)ethyl]-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol
Basic Information
CAS
2086772-26-9
Multi CAS
No
Molecular Formula
C22H23BrN6O2
Molecular Weight
483.400000
Exact Mass
482.106590
SMILES
C1[C@@H]([C@H]([C@H]([C@@H]1N2C=CC3=C(N=CN=C32)N)O)O)CCC4=CC5=NC(=C(C=C5C=C4)Br)N
InChI
InChI=1S/C22H23BrN6O2/c23-15-8-12-3-1-11(7-16(12)28-21(15)25)2-4-13-9-17(19(31)18(13)30)29-6-5-14-20(24)26-10-27-22(14)29/h1,3,5-8,10,13,17-19,30-31H,2,4,9H2,(H2,25,28)(H2,24,26,27)/t13-,17+,18+,19-/m0/s1
InChIKey
DBSMLQTUDJVICQ-CJODITQLSA-N
Computed Properties
Structural Parameters
Heavy atom count
31
Aromatic heavy atom count
19
Fraction Csp3
0.32
Rotatable bonds
4
H-bond acceptors
8
H-bond donors
4
Molar refractivity
123.27
TPSA
136.1
LogP / Solubility
WLOGP
2.82
MLOGP
2.52
XLogP3
2.3
Consensus LogP
2.55
Log S (ESOL)
-4.8
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.56
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.62
Class (SILICOS-IT)
Slightly soluble
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)
-3.66
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5.5
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