CAS RN: 1467052-75-0
Tazemetostat hydrobromide (JAN/USAN)
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2 package records2 with current stock1 grade group
- Product code: starshine_CAS1467052-75-0
- Purity/Analytical Methods: >99.0%
1467052-75-0 / N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide;hydrobromide
Basic Information
CAS
1467052-75-0
Multi CAS
No
Molecular Formula
C34H45BrN4O4
Molecular Weight
653.600000
Exact Mass
652.262420
SMILES
CCN(C1CCOCC1)C2=CC(=CC(=C2C)C(=O)NCC3=C(C=C(NC3=O)C)C)C4=CC=C(C=C4)CN5CCOCC5.Br
InChI
InChI=1S/C34H44N4O4.BrH/c1-5-38(29-10-14-41-15-11-29)32-20-28(27-8-6-26(7-9-27)22-37-12-16-42-17-13-37)19-30(25(32)4)33(39)35-21-31-23(2)18-24(3)36-34(31)40;/h6-9,18-20,29H,5,10-17,21-22H2,1-4H3,(H,35,39)(H,36,40);1H
InChIKey
UQRICAQPWZSJNF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
43
Aromatic heavy atom count
18
Fraction Csp3
0.47
Rotatable bonds
9
H-bond acceptors
6
H-bond donors
2
Molar refractivity
177.6
TPSA
86.9
LogP / Solubility
WLOGP
5.31
MLOGP
4.73
XLogP3
5.31
Consensus LogP
5.12
Log S (ESOL)
-6.96
Class (ESOL)
Insoluble
Log S (Ali)
-8.76
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.4
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)
-2.94
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.56
Leadlikeness
No
Synthetic Accessibility
5
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