General Information of the Compound
Compound ID
CP0441051
Compound Name
N,N-dimethyl-1-[3-[4-(3-methylphenyl)piperazin-1-yl]propanoyl]-2,3-dihydroindole-2-carboxamide
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Structure
Formula
C25H32N4O2
Molecular Weight
420.557
Canonical SMILES
CN(C)C(=O)C1Cc2ccccc2N1C(=O)CCN1CCN(CC1)c1cccc(C)c1
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InChI
InChI=1S/C25H32N4O2/c1-19-7-6-9-21(17-19)28-15-13-27(14-16-28)12-11-24(30)29-22-10-5-4-8-20(22)18-23(29)25(31)26(2)3/h4-10,17,23H,11-16,18H2,1-3H3
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InChIKey
TZDFFONSGFEBSP-UHFFFAOYSA-N
Physicochemical Property
logP
2.55322
Rotatable Bonds
5
Heavy Atom Count
31
Polar Areas
47.1
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Complexity
31

"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: 70684434
SID: 163460867
ChEMBL ID
CHEMBL2064146
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: PT01360, Nociceptin receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki > 250 nM
   TI
   LI
   LO
   TS