CAS RN: 1800487-55-1
OT-82
Product Availability
Choose a grade to view its available package options.
6 package records5 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20250207 | 100mg | In stock | Shanghai | Inquiry | |
| Batchno.20250405 | 10mg | In stock | Shanghai | Inquiry | |
| Batchno.20250223 | 10mg / 25mg / 50mg | Out of stock | 8-10 business days | Inquiry | |
| Batchno.20250302 | 250mg | In stock | Shanghai | Inquiry | |
| Batchno.20250223 | 25mg | In stock | Shanghai | Inquiry | |
| Batchno.20251211 | 50mg | In stock | Shanghai | Inquiry |
- Product code: starshine_CAS1800487-55-1
- Purity/Analytical Methods: >99.0%
1800487-55-1 / 3-[2-(4-fluorophenyl)ethynyl]-N-[3-(1H-pyrazol-4-yl)propyl]-4-pyridin-4-ylbenzamide
Basic Information
CAS
1800487-55-1
Multi CAS
No
Molecular Formula
C26H21FN4O
Molecular Weight
424.500000
Exact Mass
424.169939
SMILES
C1=CC(=CC=C1C#CC2=C(C=CC(=C2)C(=O)NCCCC3=CNN=C3)C4=CC=NC=C4)F
InChI
InChI=1S/C26H21FN4O/c27-24-8-4-19(5-9-24)3-6-22-16-23(7-10-25(22)21-11-14-28-15-12-21)26(32)29-13-1-2-20-17-30-31-18-20/h4-5,7-12,14-18H,1-2,13H2,(H,29,32)(H,30,31)
InChIKey
CEPAXRIKSUXHHB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
32
Aromatic heavy atom count
23
Fraction Csp3
0.12
Rotatable bonds
6
H-bond acceptors
3
H-bond donors
2
Molar refractivity
121.29
TPSA
70.67
LogP / Solubility
WLOGP
4.37
MLOGP
3.88
XLogP3
4.5
Consensus LogP
4.25
Log S (ESOL)
-5.36
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.2
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.77
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)
-2.2
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
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