General Information of the Compound
Compound ID
CP0443583
Compound Name
(2S,3S)-3-[[2-methoxy-5-(5-methyltetrazol-1-yl)phenyl]methoxy]-2-phenylpiperidine
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Structure
Formula
C21H25N5O2
Molecular Weight
379.464
Canonical SMILES
COc1ccc(cc1CO[C@H]1CCCN[C@H]1c1ccccc1)-n1nnnc1C
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InChI
InChI=1S/C21H25N5O2/c1-15-23-24-25-26(15)18-10-11-19(27-2)17(13-18)14-28-20-9-6-12-22-21(20)16-7-4-3-5-8-16/h3-5,7-8,10-11,13,20-22H,6,9,12,14H2,1-2H3/t20-,21-/m0/s1
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InChIKey
DYWKKTAJJCSHMC-SFTDATJTSA-N
Physicochemical Property
logP
2.98922
Rotatable Bonds
6
Heavy Atom Count
28
Polar Areas
74.09
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
7
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: 122182822
ChEMBL ID
CHEMBL3596447
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: PT05721, Substance-P receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 0.05 nM
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