General Information of the Compound
Compound ID
CP0421427
Compound Name
US10562853, Compound 63
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Structure
Formula
C22H25ClF2N2O2
Molecular Weight
422.903
Canonical SMILES
Cc1cccc(OCCNCC2(F)CCN(CC2)C(=O)c2ccc(F)c(Cl)c2)c1
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InChI
InChI=1S/C22H25ClF2N2O2/c1-16-3-2-4-18(13-16)29-12-9-26-15-22(25)7-10-27(11-8-22)21(28)17-5-6-20(24)19(23)14-17/h2-6,13-14,26H,7-12,15H2,1H3
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InChIKey
JGPDBMBAXJTZAM-UHFFFAOYSA-N
Physicochemical Property
logP
4.40042
Rotatable Bonds
7
Heavy Atom Count
29
Polar Areas
41.57
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
29

"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: 132256749
ChEMBL ID
CHEMBL4760621
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)  4
1
EC50 = 1.905 nM
   TI
   LI
   LO
   TS
2
EC50 = 14.79 nM
   TI
   LI
   LO
   TS
3
EC50 = 147.91 nM
   TI
   LI
   LO
   TS
4
Ki = 0.1413 nM
   TI
   LI
   LO
   TS
CL000043 U2OS Homo sapiens (Human)  1
1
EC50 = 53.7 nM
   TI
   LI
   LO
   TS
Protein ID: PT01005, D(2) dopamine receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000026 CHO-K1 Cricetulus griseus (Chinese hamster)  1
1
Ki > 1000 nM
   TI
   LI
   LO
   TS