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CAS 1437321-24-8 CEP-40783 molecular structure lightbox
CAS RN: 1437321-24-8

CEP-40783

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  • Product code: starshine_CAS1437321-24-8
  • Purity/Analytical Methods: >99.0%
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1437321-24-8 / N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide

Standard CAS: 1437321-24-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1437321-24-8
Multi CAS
No
Molecular Formula
C31H26F2N4O6
Molecular Weight
588.600000
Exact Mass
588.182041
SMILES
CC(C)N1C=C(C(=O)N(C1=O)C2=CC=C(C=C2)F)C(=O)NC3=CC(=C(C=C3)OC4=C5C=C(C(=CC5=NC=C4)OC)OC)F
InChI
InChI=1S/C31H26F2N4O6/c1-17(2)36-16-22(30(39)37(31(36)40)20-8-5-18(32)6-9-20)29(38)35-19-7-10-26(23(33)13-19)43-25-11-12-34-24-15-28(42-4)27(41-3)14-21(24)25/h5-17H,1-4H3,(H,35,38)
InChIKey
FKCWHHYUMFGOPY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
43
Aromatic heavy atom count
28
Fraction Csp3
0.16
Rotatable bonds
8
H-bond acceptors
9
H-bond donors
1
Molar refractivity
155.92
TPSA
113.68

LogP / Solubility

WLOGP
5.47
MLOGP
4.86
XLogP3
4.7
Consensus LogP
5.01
Log S (ESOL)
-6.89
Class (ESOL)
Insoluble
Log S (Ali)
-8.33
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.98
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)
-2.43

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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