CAS RN: 2101955-00-2
JAK2 JH2 Tracer
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250604 | 1mg / 5mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS2101955-00-2
- Purity/Analytical Methods: >99.0%
2101955-00-2 / 1-[[4-[[5-amino-1-(2,6-difluorobenzoyl)-1,2,4-triazol-3-yl]amino]phenyl]methyl]-3-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-1-methylthiourea
Basic Information
CAS
2101955-00-2
Multi CAS
No
Molecular Formula
C38H27F2N7O6S
Molecular Weight
747.700000
Exact Mass
747.171159
SMILES
CN(CC1=CC=C(C=C1)NC2=NN(C(=N2)N)C(=O)C3=C(C=CC=C3F)F)C(=S)NC4=CC5=C(C=C4)C6(C7=C(C=C(C=C7)O)OC8=C6C=CC(=C8)O)OC5=O
InChI
InChI=1S/C38H27F2N7O6S/c1-46(18-19-5-7-20(8-6-19)42-36-44-35(41)47(45-36)33(50)32-28(39)3-2-4-29(32)40)37(54)43-21-9-12-25-24(15-21)34(51)53-38(25)26-13-10-22(48)16-30(26)52-31-17-23(49)11-14-27(31)38/h2-17,48-49H,18H2,1H3,(H,43,54)(H3,41,42,44,45)
InChIKey
OAJQEPALUDJGLJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
54
Aromatic heavy atom count
35
Fraction Csp3
0.08
Rotatable bonds
6
H-bond acceptors
12
H-bond donors
5
Molar refractivity
195.96
TPSA
177.09
LogP / Solubility
WLOGP
6.38
MLOGP
5.68
XLogP3
6.6
Consensus LogP
6.22
Log S (ESOL)
-8.58
Class (ESOL)
Insoluble
Log S (Ali)
-10.3
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.53
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.75
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
7.5
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