CAS RN: 1598383-41-5
EPZ011989 (trifluoroacetate)
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.20260410 | 5mg / 10mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1598383-41-5
- Purity/Analytical Methods: >99.0%
1598383-41-5 / N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl-[4-[2-methoxyethyl(methyl)amino]cyclohexyl]amino]-2-methyl-5-(3-morpholin-4-ylprop-1-ynyl)benzamide;2,2,2-trifluoroacetic acid
Basic Information
CAS
1598383-41-5
Multi CAS
No
Molecular Formula
C37H52F3N5O6
Molecular Weight
719.800000
Exact Mass
719.386969
SMILES
CCN(C1CCC(CC1)N(C)CCOC)C2=CC(=CC(=C2C)C(=O)NCC3=C(C=C(NC3=O)C)C)C#CCN4CCOCC4.C(=O)(C(F)(F)F)O
InChI
InChI=1S/C35H51N5O4.C2HF3O2/c1-7-40(30-12-10-29(11-13-30)38(5)15-18-43-6)33-23-28(9-8-14-39-16-19-44-20-17-39)22-31(27(33)4)34(41)36-24-32-25(2)21-26(3)37-35(32)42;3-2(4,5)1(6)7/h21-23,29-30H,7,10-20,24H2,1-6H3,(H,36,41)(H,37,42);(H,6,7)
InChIKey
JAUQBEFSKUVFDO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
51
Aromatic heavy atom count
12
Fraction Csp3
0.59
Rotatable bonds
11
H-bond acceptors
8
H-bond donors
3
Molar refractivity
190.28
TPSA
127.44
LogP / Solubility
WLOGP
4.26
MLOGP
3.81
XLogP3
4.26
Consensus LogP
4.11
Log S (ESOL)
-6.44
Class (ESOL)
Insoluble
Log S (Ali)
-8.54
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.2
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
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)
-4.08
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5
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