CAS RN: 2044701-99-5
HDAC3 Inhibitor
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250101 | 5mg / 25mg / 100mg | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS2044701-99-5
- Purity/Analytical Methods: >99.0%
2044701-99-5 / (E)-3-phenyl-N-[[4-(propylaminocarbamoyl)phenyl]methyl]prop-2-enamide
Basic Information
CAS
2044701-99-5
Multi CAS
No
Molecular Formula
C20H23N3O2
Molecular Weight
337.400000
Exact Mass
337.179027
SMILES
CCCNNC(=O)C1=CC=C(C=C1)CNC(=O)/C=C/C2=CC=CC=C2
InChI
InChI=1S/C20H23N3O2/c1-2-14-22-23-20(25)18-11-8-17(9-12-18)15-21-19(24)13-10-16-6-4-3-5-7-16/h3-13,22H,2,14-15H2,1H3,(H,21,24)(H,23,25)/b13-10+
InChIKey
MHZUZIALEUTHIU-JLHYYAGUSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
12
Fraction Csp3
0.2
Rotatable bonds
8
H-bond acceptors
3
H-bond donors
3
Molar refractivity
99.52
TPSA
70.23
LogP / Solubility
WLOGP
2.66
MLOGP
2.36
XLogP3
3.1
Consensus LogP
2.71
Log S (ESOL)
-3.44
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.25
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.02
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.89
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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