General Information of the Compound
Compound ID
CP0898311
Compound Name
(E)-5-Methoxy-N-(4-(4-(2-methoxyphenyl)piperazin-1-yl)but-2-en-1-yl)-1H-indole-3-carboxamide oxalic acid
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Structure
Formula
C27H32N4O7
Molecular Weight
524.574
Canonical SMILES
COc1ccc2[nH]cc(C(=O)NC/C=C/CN3CCN(c4ccccc4OC)CC3)c2c1.O=C(O)C(=O)O
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InChI
InChI=1S/C25H30N4O3.C2H2O4/c1-31-19-9-10-22-20(17-19)21(18-27-22)25(30)26-11-5-6-12-28-13-15-29(16-14-28)23-7-3-4-8-24(23)32-2;3-1(4)2(5)6/h3-10,17-18,27H,11-16H2,1-2H3,(H,26,30);(H,3,4)(H,5,6)/b6-5+;
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InChIKey
ZBPWZFHOPPASBX-IPZCTEOASA-N
Physicochemical Property
logP
2.4489
Rotatable Bonds
8
Heavy Atom Count
38
Polar Areas
144.43
Hydrogen Bond Donor Count
4
Hydrogen Bond Acceptor Count
7
Complexity
38

"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: 76322141
ChEMBL ID
CHEMBL3133872
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: PT01005, D(2) dopamine receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 11.7 nM
   TI
   LI
   LO
   TS
Protein ID: PT00943, D(3) dopamine receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 3 nM
   TI
   LI
   LO
   TS