![CAS 1628530-41-5 N-[4-[(6,7-Dimethoxy-4-quinolinyl)oxy]phenyl]-N’-(4-fluoro-3-hydroxyphenyl)-1,1-cyclopropanedicarboxamide molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1628530-41-5.gif)
CAS RN: 1628530-41-5
N-[4-[(6,7-Dimethoxy-4-quinolinyl)oxy]phenyl]-N’-(4-fluoro-3-hydroxyphenyl)-1,1-cyclopropanedicarboxamide
Product Availability
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS1628530-41-5
- Purity/Analytical Methods: >99.0%
1628530-41-5 / 1-N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-1-N'-(4-fluoro-3-hydroxyphenyl)cyclopropane-1,1-dicarboxamide
Basic Information
CAS
1628530-41-5
Multi CAS
No
Molecular Formula
C28H24FN3O6
Molecular Weight
517.500000
Exact Mass
517.164914
SMILES
COC1=CC2=C(C=CN=C2C=C1OC)OC3=CC=C(C=C3)NC(=O)C4(CC4)C(=O)NC5=CC(=C(C=C5)F)O
InChI
InChI=1S/C28H24FN3O6/c1-36-24-14-19-21(15-25(24)37-2)30-12-9-23(19)38-18-6-3-16(4-7-18)31-26(34)28(10-11-28)27(35)32-17-5-8-20(29)22(33)13-17/h3-9,12-15,33H,10-11H2,1-2H3,(H,31,34)(H,32,35)
InChIKey
ACPMVTQPBYQJIM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
38
Aromatic heavy atom count
22
Fraction Csp3
0.18
Rotatable bonds
8
H-bond acceptors
7
H-bond donors
3
Molar refractivity
138.35
TPSA
119.01
LogP / Solubility
WLOGP
5.25
MLOGP
4.65
XLogP3
5
Consensus LogP
4.97
Log S (ESOL)
-6.25
Class (ESOL)
Insoluble
Log S (Ali)
-7.59
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.34
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)
-2.15
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.56
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5
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