CAS RN: 1103500-20-4

LY-2562175

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  • Purity/Analytical Methods: >99.0%
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1103500-20-4 / 6-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]-1-methylindole-3-carboxylic acid

6-(4-((5-cyclopropyl-3-(2,6-dichlorophenyl)isoxazol-4-yl)methoxy)piperidin-1-yl)-1-methyl-1H-indole-3-carboxylic acid | 6-(4-{[5-Cyclopropyl-3-(2,6-dichlorophenyl)isoxazol-4-yl]methoxy}piperidin-1-yl)-1-methyl-1H-indole-3-carboxylic Acid | RefChem:188006

Standard CAS: 1103500-20-4 Multi CAS: No

Basic Information

CAS
1103500-20-4
Multi CAS
No
Molecular Formula
C28H27Cl2N3O4
Molecular Weight
540.400000
Exact Mass
539.137862
SMILES
CN1C=C(C2=C1C=C(C=C2)N3CCC(CC3)OCC4=C(ON=C4C5=C(C=CC=C5Cl)Cl)C6CC6)C(=O)O
InChI
InChI=1S/C28H27Cl2N3O4/c1-32-14-20(28(34)35)19-8-7-17(13-24(19)32)33-11-9-18(10-12-33)36-15-21-26(31-37-27(21)16-5-6-16)25-22(29)3-2-4-23(25)30/h2-4,7-8,13-14,16,18H,5-6,9-12,15H2,1H3,(H,34,35)
InChIKey
RPVDFHPBGBMWID-UHFFFAOYSA-N
Synonyms
6-(4-((5-cyclopropyl-3-(2,6-dichlorophenyl)isoxazol-4-yl)methoxy)piperidin-1-yl)-1-methyl-1H-indole-3-carboxylic acid 6-(4-{[5-Cyclopropyl-3-(2,6-dichlorophenyl)isoxazol-4-yl]methoxy}piperidin-1-yl)-1-methyl-1H-indole-3-carboxylic Acid RefChem:188006 LY2562175 LY-2562175

Computed Properties

Structural Parameters

Heavy atom count
37
Aromatic heavy atom count
20
Fraction Csp3
0.36
Rotatable bonds
7
H-bond acceptors
6
H-bond donors
1
Molar refractivity
143.84
TPSA
80.73

LogP / Solubility

WLOGP
6.9
MLOGP
6.11
XLogP3
5.5
Consensus LogP
6.17
Log S (ESOL)
-7.48
Class (ESOL)
Insoluble
Log S (Ali)
-8.97
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.74
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
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)
-1.12

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
5.5

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