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CAS RN: 1398583-31-7
PF 05105679
Product Availability
Choose a grade to view its available package options.
7 package records7 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260410 | 100mg | In stock | Shanghai | Inquiry |
| Batchno.20260609 | 10mg | In stock | Shanghai | Inquiry |
| Batchno.20260126 | 250mg | In stock | Shanghai | Inquiry |
| Batchno.20250120 | 25mg | In stock | Shanghai | Inquiry |
| Batchno.20250309 | 50mg | In stock | Shanghai | Inquiry |
| Batchno.20250513 | 5mg | In stock | Shanghai | Inquiry |
| Batchno.20260614 | 5mg / 10mg / 25mg / 100mg | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS1398583-31-7
- Purity/Analytical Methods: >99.0%
1398583-31-7 / 3-[[[(1R)-1-(4-fluorophenyl)ethyl]-(quinoline-3-carbonyl)amino]methyl]benzoic acid
Basic Information
CAS
1398583-31-7
Multi CAS
No
Molecular Formula
C26H21FN2O3
Molecular Weight
428.500000
Exact Mass
428.153621
SMILES
C[C@H](C1=CC=C(C=C1)F)N(CC2=CC(=CC=C2)C(=O)O)C(=O)C3=CC4=CC=CC=C4N=C3
InChI
InChI=1S/C26H21FN2O3/c1-17(19-9-11-23(27)12-10-19)29(16-18-5-4-7-21(13-18)26(31)32)25(30)22-14-20-6-2-3-8-24(20)28-15-22/h2-15,17H,16H2,1H3,(H,31,32)/t17-/m1/s1
InChIKey
BXNMZRPTQFVRFA-QGZVFWFLSA-N
Computed Properties
Structural Parameters
Heavy atom count
32
Aromatic heavy atom count
22
Fraction Csp3
0.12
Rotatable bonds
6
H-bond acceptors
3
H-bond donors
1
Molar refractivity
119.83
TPSA
70.5
LogP / Solubility
WLOGP
5.48
MLOGP
4.85
XLogP3
4.7
Consensus LogP
5.01
Log S (ESOL)
-6.06
Class (ESOL)
Insoluble
Log S (Ali)
-7.03
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.71
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)
-1.45
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P317, P330, and P501
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