General Information of the Compound
Compound ID
CP0443601
Compound Name
N,N-dimethyl-1-[3-(4-phenylpiperazin-1-yl)propanoyl]-2,3-dihydroindole-2-carboxamide
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Structure
Formula
C24H30N4O2
Molecular Weight
406.53
Canonical SMILES
CN(C)C(=O)C1Cc2ccccc2N1C(=O)CCN1CCN(CC1)c1ccccc1
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InChI
InChI=1S/C24H30N4O2/c1-25(2)24(30)22-18-19-8-6-7-11-21(19)28(22)23(29)12-13-26-14-16-27(17-15-26)20-9-4-3-5-10-20/h3-11,22H,12-18H2,1-2H3
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InChIKey
UPZYHZOAFGHENY-UHFFFAOYSA-N
Physicochemical Property
logP
2.2448
Rotatable Bonds
5
Heavy Atom Count
30
Polar Areas
47.1
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Complexity
30

"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: 70686573
SID: 163460477
ChEMBL ID
CHEMBL2064133
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 = 397 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)  2
1
IC50 = 48000 nM
   TI
   LI
   LO
   TS
2
Ki > 250 nM
   TI
   LI
   LO
   TS