CAS RN: 1699750-95-2
EOAI3402143
Product Availability
Choose a grade to view its available package options.
6 package records3 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260613 | 100mg | Out of stock | Inquiry | |
| Batchno.20250427 | 10mg | In stock | Shanghai | Inquiry |
| Batchno.20260105 | 1mg | In stock | Shanghai | Inquiry |
| Batchno.20260326 | 25mg | Out of stock | Inquiry | |
| Batchno.20250604 | 50mg | Out of stock | Inquiry | |
| Batchno.20251003 | 5mg | In stock | Shanghai | Inquiry |
- Product code: starshine_CAS1699750-95-2
- Purity/Analytical Methods: >99.0%
1699750-95-2 / (E)-2-cyano-3-(3,6-dichloro-2-pyridinyl)-N-[1-[4-(2-morpholin-4-ylethoxy)phenyl]butyl]prop-2-enamide
Basic Information
CAS
1699750-95-2
Multi CAS
No
Molecular Formula
C25H28Cl2N4O3
Molecular Weight
503.400000
Exact Mass
502.153846
SMILES
CCCC(C1=CC=C(C=C1)OCCN2CCOCC2)NC(=O)/C(=C/C3=C(C=CC(=N3)Cl)Cl)/C#N
InChI
InChI=1S/C25H28Cl2N4O3/c1-2-3-22(30-25(32)19(17-28)16-23-21(26)8-9-24(27)29-23)18-4-6-20(7-5-18)34-15-12-31-10-13-33-14-11-31/h4-9,16,22H,2-3,10-15H2,1H3,(H,30,32)/b19-16+
InChIKey
IIKVQQNZHGBYGQ-KNTRCKAVSA-N
Computed Properties
Structural Parameters
Heavy atom count
34
Aromatic heavy atom count
12
Fraction Csp3
0.4
Rotatable bonds
10
H-bond acceptors
6
H-bond donors
1
Molar refractivity
132.83
TPSA
87.48
LogP / Solubility
WLOGP
4.66
MLOGP
4.14
XLogP3
4.5
Consensus LogP
4.43
Log S (ESOL)
-5.5
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.06
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8
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)
-2.48
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
3
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