CAS RN: 623142-96-1

N-[4-[(6,7-Dimethoxy-4-quinolinyl)oxy]-2-methoxyphenyl]-N’-[1-(2-thiazolyl)ethyl]urea

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  • Product code: starshine_CAS623142-96-1
  • Purity/Analytical Methods: >99.0%
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623142-96-1 / 1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-methoxyphenyl]-3-[1-(1,3-thiazol-2-yl)ethyl]urea

Standard CAS: 623142-96-1 Multi CAS: Yes

Basic Information

CAS
623142-96-1
Multi CAS
Yes
Molecular Formula
C24H24N4O5S
Molecular Weight
480.500000
Exact Mass
480.146741
InChI
InChI=1S/C24H24N4O5S/c1-14(23-26-9-10-34-23)27-24(29)28-17-6-5-15(11-20(17)30-2)33-19-7-8-25-18-13-22(32-4)21(31-3)12-16(18)19/h5-14H,1-4H3,(H2,27,28,29)
InChIKey
SHPFDGWALWEPGS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
34
Aromatic heavy atom count
21
Fraction Csp3
0.21
Rotatable bonds
8
H-bond acceptors
8
H-bond donors
2
Molar refractivity
130.6
TPSA
103.83

LogP / Solubility

WLOGP
5.39
MLOGP
4.78
XLogP3
3.6
Consensus LogP
4.59
Log S (ESOL)
-6.15
Class (ESOL)
Insoluble
Log S (Ali)
-7.39
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.22
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.82

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5

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