CAS RN: 1805787-93-2
JAK3-IN-1
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.20260406 | 5mg / 10mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1805787-93-2
- Purity/Analytical Methods: >99.0%
1805787-93-2 / N-[3-[[[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
Basic Information
CAS
1805787-93-2
Multi CAS
No
Molecular Formula
C26H30ClN7O2
Molecular Weight
508.000000
Exact Mass
507.214951
SMILES
CN1CCN(CC1)C2=CC(=C(C=C2)NC3=NC=C(C(=N3)NCC4=CC(=CC=C4)NC(=O)C=C)Cl)OC
InChI
InChI=1S/C26H30ClN7O2/c1-4-24(35)30-19-7-5-6-18(14-19)16-28-25-21(27)17-29-26(32-25)31-22-9-8-20(15-23(22)36-3)34-12-10-33(2)11-13-34/h4-9,14-15,17H,1,10-13,16H2,2-3H3,(H,30,35)(H2,28,29,31,32)
InChIKey
UGXCBYVBIJACEK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
36
Aromatic heavy atom count
18
Fraction Csp3
0.27
Rotatable bonds
9
H-bond acceptors
8
H-bond donors
3
Molar refractivity
145.62
TPSA
94.65
LogP / Solubility
WLOGP
4.37
MLOGP
3.88
XLogP3
4.2
Consensus LogP
4.15
Log S (ESOL)
-5.52
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.88
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.67
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.72
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5
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