CAS RN: 701213-36-7
BMS 626529
Product Availability
Choose a grade to view its available package options.
4 package records3 with current stock2 grade groups
- Product code: SSC-179919
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: 0.25g
- 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 |
|---|---|---|---|---|
| 0.25g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
701213-36-7 / 1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
Basic Information
CAS
701213-36-7
Multi CAS
No
Molecular Formula
C24H23N7O4
Molecular Weight
473.500000
Exact Mass
473.181152
InChI
InChI=1S/C24H23N7O4/c1-15-27-14-31(28-15)22-20-19(18(35-2)13-26-22)17(12-25-20)21(32)24(34)30-10-8-29(9-11-30)23(33)16-6-4-3-5-7-16/h3-7,12-14,25H,8-11H2,1-2H3
InChIKey
QRPZBKAMSFHVRW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
35
Aromatic heavy atom count
20
Fraction Csp3
0.25
Rotatable bonds
5
H-bond acceptors
8
H-bond donors
1
Molar refractivity
125.56
TPSA
126.31
LogP / Solubility
WLOGP
1.63
MLOGP
1.47
XLogP3
1.7
Consensus LogP
1.6
Log S (ESOL)
-3.89
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.62
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.69
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.45
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5
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