General Information of the Compound
Compound ID
CP0444436
Compound Name
2-(1-ethyl-2,3-dihydroindol-6-yl)-4-(4-fluoropiperidine-1-carbonyl)-6,7-dimethoxyisoquinolin-1-one
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Structure
Formula
C27H30FN3O4
Molecular Weight
479.552
Canonical SMILES
CCN1CCc2ccc(cc12)-n1cc(C(=O)N2CCC(F)CC2)c2cc(OC)c(OC)cc2c1=O
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InChI
InChI=1S/C27H30FN3O4/c1-4-29-10-7-17-5-6-19(13-23(17)29)31-16-22(26(32)30-11-8-18(28)9-12-30)20-14-24(34-2)25(35-3)15-21(20)27(31)33/h5-6,13-16,18H,4,7-12H2,1-3H3
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InChIKey
PVYLOQBASUWIBG-UHFFFAOYSA-N
Physicochemical Property
logP
3.9644
Rotatable Bonds
5
Heavy Atom Count
35
Polar Areas
64.01
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
6
Complexity
35

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 145967516
ChEMBL ID
CHEMBL4208114
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT00654, Lysophosphatidic acid receptor 5
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
IC50 = 120 nM
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