General Information of the Compound
Compound ID
CP0032640
Compound Name
US10562853, Compound 18
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Structure
Formula
C20H22ClF2N3O2
Molecular Weight
409.864
Canonical SMILES
Fc1ccc(cc1Cl)C(=O)N1CCC(F)(CNCCOc2ccccn2)CC1
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InChI
InChI=1S/C20H22ClF2N3O2/c21-16-13-15(4-5-17(16)22)19(27)26-10-6-20(23,7-11-26)14-24-9-12-28-18-3-1-2-8-25-18/h1-5,8,13,24H,6-7,9-12,14H2
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InChIKey
ZMEGJWWPDKBOER-UHFFFAOYSA-N
Physicochemical Property
logP
3.487
Rotatable Bonds
7
Heavy Atom Count
28
Polar Areas
54.46
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
28

"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: 132256735
ChEMBL ID
CHEMBL4753328
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: PT00819, 5-hydroxytryptamine receptor 1A
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000026 CHO-K1 Cricetulus griseus (Chinese hamster)  3
1
EC50 = 0.4266 nM
   TI
   LI
   LO
   TS
2
EC50 = 8.913 nM
   TI
   LI
   LO
   TS
3
EC50 = 17.38 nM
   TI
   LI
   LO
   TS
CL000043 U2OS Homo sapiens (Human)  1
1
EC50 = 20.89 nM
   TI
   LI
   LO
   TS