CAS RN: 110703-94-1
Zopolrestat
Product Availability
Choose a grade to view its available package options.
9 package records9 with current stock3 grade groups
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20251218 | 5mg / 10mg / 25mg | Confirm by inquiry | Shanghai | 5-7 business days | Inquiry |
- Product code: starshine_CAS110703-94-1
- Purity/Analytical Methods: >99.0%
110703-94-1 / 2-[4-oxo-3-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]phthalazin-1-yl]acetic acid
ZOPOLRESTAT | Alond | CP-73850
Basic Information
CAS
110703-94-1
Multi CAS
Yes
Molecular Formula
C19H12F3N3O3S
Molecular Weight
419.400000
Exact Mass
419.055147
SMILES
C1=CC=C2C(=C1)C(=NN(C2=O)CC3=NC4=C(S3)C=CC(=C4)C(F)(F)F)CC(=O)O
InChI
InChI=1S/C19H12F3N3O3S/c20-19(21,22)10-5-6-15-14(7-10)23-16(29-15)9-25-18(28)12-4-2-1-3-11(12)13(24-25)8-17(26)27/h1-7H,8-9H2,(H,26,27)
InChIKey
BCSVCWVQNOXFGL-UHFFFAOYSA-N
Synonyms
ZOPOLRESTAT
Alond
CP-73850
CP 73850
Zopolrestatum
Computed Properties
Structural Parameters
Heavy atom count
29
Aromatic heavy atom count
19
Fraction Csp3
0.16
Rotatable bonds
4
H-bond acceptors
6
H-bond donors
1
Molar refractivity
101.07
TPSA
85.08
LogP / Solubility
WLOGP
3.7
MLOGP
3.28
XLogP3
3.5
Consensus LogP
3.49
Log S (ESOL)
-4.99
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.67
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.94
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.65
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
Safety & Transport
Pictogram(s)
Acute Toxic
Signal
Danger
GHS Hazard Statements
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
H413 (100%): May cause long lasting harmful effects to aquatic life [Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P264, P270, P273, P301+P316, P321, P330, P405, and P501
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