General Information of the Compound
Compound ID
CP0222920
Compound Name
(+) (2-Methoxy-benzyl)-(2-phenyl-piperidin-3-yl)-amine
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Synonyms
(2-Methoxy-benzyl)-(2-phenyl-piperidin-3-yl)-amine
(2S,3S)-N-(2-methoxybenzyl)-2-phenylpiperidin-3-amine
(2S,3S)-N-[(2-methoxyphenyl)methyl]-2-phenylpiperidin-3-amine
(2~{S},3~{S})-~{N}-[(2-methoxyphenyl)methyl]-2-phenyl-piperidin-3-amine
5KM4QA7RZC
AC1NSJX2
AKOS027453648
BDBM50000041
CHEMBL441225
CP 99994
CP-99,994
CP-99994
CP99994
Cis-3-(2-methoxybenzylamino)-2-phenylpiperidine
DTQNEFOKTXXQKV-HKUYNNGSSA-N
GTPL2102
NCGC00370844-01
SCHEMBL1282327
UNII-5KM4QA7RZC
ZINC22441784
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Structure
Formula
C19H24N2O
Molecular Weight
296.414
Canonical SMILES
COc1ccccc1CN[C@H]1CCCN[C@H]1c1ccccc1
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InChI
InChI=1S/C19H24N2O/c1-22-18-12-6-5-10-16(18)14-21-17-11-7-13-20-19(17)15-8-3-2-4-9-15/h2-6,8-10,12,17,19-21H,7,11,13-14H2,1H3/t17-,19-/m0/s1
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InChIKey
DTQNEFOKTXXQKV-HKUYNNGSSA-N
Physicochemical Property
logP
3.2781
Rotatable Bonds
5
Heavy Atom Count
22
Polar Areas
33.29
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
3
Complexity
22

"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: 5311057
SID: 14775946
ChEMBL ID
CHEMBL441225
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
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000228 IM-9
 Cell Line Info 
Homo sapiens (Human)  3
1
IC50 = 0.1698 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
2
IC50 = 0.2 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
3
IC50 = 0.49 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
CL000011 CHO
 Cell Line Info 
Cricetulus griseus (Chinese hamster)  3
1
IC50 = 0.5 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
2
IC50 = 0.6 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
3
Ki = 0.2512 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 1 nM
2 Ki = 0.17 nM
3 Ki = 0.3981 nM
Clinical Information about the Compound
Drug 1 ( CP-99,994 )
Drug Name CP-99,994
Target(s)
Substance-P receptor (TACR1)
 Target Info 
Antagonist