General Information of the Compound
Compound ID
CP0514175
Compound Name
(5-Chloro-2-methoxy-benzyl)-((2S,3S)-2-phenyl-piperidin-3-yl)-amine
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Structure
Formula
C19H23ClN2O
Molecular Weight
330.859
Canonical SMILES
COc1ccc(Cl)cc1CN[C@H]1CCCN[C@H]1c1ccccc1
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InChI
InChI=1S/C19H23ClN2O/c1-23-18-10-9-16(20)12-15(18)13-22-17-8-5-11-21-19(17)14-6-3-2-4-7-14/h2-4,6-7,9-10,12,17,19,21-22H,5,8,11,13H2,1H3/t17-,19-/m0/s1
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InChIKey
HVWRVAHBKREIOR-HKUYNNGSSA-N
Physicochemical Property
logP
3.9315
Rotatable Bonds
5
Heavy Atom Count
23
Polar Areas
33.29
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
3
Complexity
23

"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: 44328454
ChEMBL ID
CHEMBL437075
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: PT01410, Substance-P receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000228 IM-9 Homo sapiens (Human)  1
1
IC50 = 0.14 nM
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