General Information of the Compound
Compound ID
CP0441034
Compound Name
N,N-dimethyl-1-[3-[4-(1-phenylethyl)piperazin-1-yl]propanoyl]-2,3-dihydroindole-2-carboxamide
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Structure
Formula
C26H34N4O2
Molecular Weight
434.584
Canonical SMILES
CC(N1CCN(CCC(=O)N2C(Cc3ccccc23)C(=O)N(C)C)CC1)c1ccccc1
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InChI
InChI=1S/C26H34N4O2/c1-20(21-9-5-4-6-10-21)29-17-15-28(16-18-29)14-13-25(31)30-23-12-8-7-11-22(23)19-24(30)26(32)27(2)3/h4-12,20,24H,13-19H2,1-3H3
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InChIKey
YFJRHVMEDJHMGJ-UHFFFAOYSA-N
Physicochemical Property
logP
2.8014
Rotatable Bonds
6
Heavy Atom Count
32
Polar Areas
47.1
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Complexity
32

"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: 70696988
SID: 163460479
ChEMBL ID
CHEMBL2064135
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: PT01515, Mu-type opioid receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000026 CHO-K1 Cricetulus griseus (Chinese hamster)  1
1
Ki > 450 nM
   TI
   LI
   LO
   TS
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