General Information of the Compound
Compound ID
CP0521470
Compound Name
N-(cyclopropylmethyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]-3-methyl-4-phenylbenzamide
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Structure
Formula
C25H32N2O
Molecular Weight
376.544
Canonical SMILES
CCN1CCCC1CN(CC1CC1)C(=O)c1ccc(c(C)c1)-c1ccccc1
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InChI
InChI=1S/C25H32N2O/c1-3-26-15-7-10-23(26)18-27(17-20-11-12-20)25(28)22-13-14-24(19(2)16-22)21-8-5-4-6-9-21/h4-6,8-9,13-14,16,20,23H,3,7,10-12,15,17-18H2,1-2H3
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InChIKey
WFLSKJYOJUBBJY-UHFFFAOYSA-N
Physicochemical Property
logP
4.99852
Rotatable Bonds
7
Heavy Atom Count
28
Polar Areas
23.55
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
2
Complexity
28

"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: 44572106
ChEMBL ID
CHEMBL474620
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: PT01658, Oxytocin receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
Ki > 3162.28 nM
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   LI
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   TS