CAS RN: 2108554-00-1
NG 25 trihydrochloride
Product Availability
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS2108554-00-1
- Purity/Analytical Methods: >99.0%
2108554-00-1 / N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)benzamide;trihydrochloride
Basic Information
CAS
2108554-00-1
Multi CAS
No
Molecular Formula
C29H33Cl3F3N5O2
Molecular Weight
647.000000
Exact Mass
645.165193
SMILES
CCN1CCN(CC1)CC2=C(C=C(C=C2)NC(=O)C3=CC(=C(C=C3)C)OC4=C5C=CNC5=NC=C4)C(F)(F)F.Cl.Cl.Cl
InChI
InChI=1S/C29H30F3N5O2.3ClH/c1-3-36-12-14-37(15-13-36)18-21-6-7-22(17-24(21)29(30,31)32)35-28(38)20-5-4-19(2)26(16-20)39-25-9-11-34-27-23(25)8-10-33-27;;;/h4-11,16-17H,3,12-15,18H2,1-2H3,(H,33,34)(H,35,38);3*1H
InChIKey
QOIOJVPRHIAONM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
42
Aromatic heavy atom count
21
Fraction Csp3
0.31
Rotatable bonds
7
H-bond acceptors
5
H-bond donors
2
Molar refractivity
165.88
TPSA
73.49
LogP / Solubility
WLOGP
7.34
MLOGP
6.51
XLogP3
7.34
Consensus LogP
7.06
Log S (ESOL)
-8.38
Class (ESOL)
Insoluble
Log S (Ali)
-10.16
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.8
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.46
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
5
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