General Information of the Compound
Compound ID
CP0905731
Compound Name
(2-[1,4']bipiperidinyl-1'-yl-1-phenylethyl)(2-morpholin-4-yl-ethyl)amine
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Structure
Formula
C24H40N4O
Molecular Weight
400.611
Canonical SMILES
c1ccc(C(CN2CCC(N3CCCCC3)CC2)NCCN2CCOCC2)cc1
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InChI
InChI=1S/C24H40N4O/c1-3-7-22(8-4-1)24(25-11-16-26-17-19-29-20-18-26)21-27-14-9-23(10-15-27)28-12-5-2-6-13-28/h1,3-4,7-8,23-25H,2,5-6,9-21H2
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InChIKey
JZKIDIRXUUAQHR-UHFFFAOYSA-N
Physicochemical Property
logP
2.5998
Rotatable Bonds
8
Heavy Atom Count
29
Polar Areas
30.98
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
29

"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: 51000571
SID: 117683506
ChEMBL ID
CHEMBL4519345
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: PT06765, Hepcidin
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000031 MDCK Canis lupus familiaris (Dog)  1
1
IC50 < 100000 nM
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