General Information of the Compound
Compound ID
CP0902892
Compound Name
3-{[4-(2-Methoxyphenyl)piperazinyl]methyl}-1-phenyl-1H-indole fumarate
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Structure
Formula
C30H31N3O5
Molecular Weight
513.594
Canonical SMILES
COc1ccccc1N1CCN(Cc2cn(-c3ccccc3)c3ccccc23)CC1.O=C(O)/C=C/C(=O)O
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InChI
InChI=1S/C26H27N3O.C4H4O4/c1-30-26-14-8-7-13-25(26)28-17-15-27(16-18-28)19-21-20-29(22-9-3-2-4-10-22)24-12-6-5-11-23(21)24;5-3(6)1-2-4(7)8/h2-14,20H,15-19H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
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InChIKey
IWKAVBIRJZDXFK-WLHGVMLRSA-N
Physicochemical Property
logP
4.6731
Rotatable Bonds
7
Heavy Atom Count
38
Polar Areas
95.24
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
6
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: 76336185
ChEMBL ID
CHEMBL3121435
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: PT00941, 5-hydroxytryptamine receptor 7
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 10.8 nM
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