CAS RN: 1217022-63-3
PTC-209 (hydrobroMide)
Product Availability
Choose a grade to view its available package options.
5 package records1 with current stock2 grade groups
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250321 | 5mg / 25mg | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS1217022-63-3
- Purity/Analytical Methods: >99.0%
1217022-63-3 / N-(2,6-dibromo-4-methoxyphenyl)-4-(2-methylimidazo[1,2-a]pyrimidin-3-yl)-1,3-thiazol-2-amine;hydrobromide
Basic Information
CAS
1217022-63-3
Multi CAS
No
Molecular Formula
C17H14Br3N5OS
Molecular Weight
576.100000
Exact Mass
574.844870
SMILES
CC1=C(N2C=CC=NC2=N1)C3=CSC(=N3)NC4=C(C=C(C=C4Br)OC)Br.Br
InChI
InChI=1S/C17H13Br2N5OS.BrH/c1-9-15(24-5-3-4-20-16(24)21-9)13-8-26-17(22-13)23-14-11(18)6-10(25-2)7-12(14)19;/h3-8H,1-2H3,(H,22,23);1H
InChIKey
UOPFJYYKFDZXSY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
20
Fraction Csp3
0.12
Rotatable bonds
4
H-bond acceptors
7
H-bond donors
1
Molar refractivity
120.83
TPSA
64.34
LogP / Solubility
WLOGP
6.02
MLOGP
5.34
XLogP3
6.02
Consensus LogP
5.79
Log S (ESOL)
-7.49
Class (ESOL)
Insoluble
Log S (Ali)
-8.63
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.88
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.96
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
3
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