General Information of the Compound
Compound ID
CP0002756
Compound Name
4-((1R,2S)-3-(4-benzylpiperidin-1-yl)-1-hydroxy-2-methylpropyl)phenol
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Synonyms
(AR,BS)-ALPHA-(4-HYDROXYPHENYL)-BETA-METHYL-4-(PHENYLMETHYL)-1-PIPERIDINEPROPANOL MALEATE
169274-78-6
4-((1R,2S)-3-(4-benzylpiperidin-1-yl)-1-hydroxy-2-methylpropyl)phenol
4-[(1R,2S)-3-(4-benzylpiperidin-1-yl)-1-hydroxy-2-methylpropyl]phenol
AC1O7H0A
BDBM50080029
BRD-K51541829-001-01-3
CCG-205159
CHEBI:92897
CHEMBL305195
CS-2011
EX-A1825
HMS3268G13
HY-13993
Lopac0_001082
NCGC00025226-01
NCGC00025226-02
NCGC00025226-03
PDSP2_000361
QEM
RO-25-6981
Ro 25-6981
Ro-25-6981
SCHEMBL6159263
Tocris-1594
ZINC7042
ro25-6981
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Structure
Formula
C22H29NO2
Molecular Weight
339.479
Canonical SMILES
C[C@@H](CN1CCC(Cc2ccccc2)CC1)[C@@H](O)c1ccc(O)cc1
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InChI
InChI=1S/C22H29NO2/c1-17(22(25)20-7-9-21(24)10-8-20)16-23-13-11-19(12-14-23)15-18-5-3-2-4-6-18/h2-10,17,19,22,24-25H,11-16H2,1H3/t17-,22+/m0/s1
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InChIKey
WVZSEUPGUDIELE-HTAPYJJXSA-N
Physicochemical Property
logP
4.0164
Rotatable Bonds
6
Heavy Atom Count
25
Polar Areas
43.7
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
3
Complexity
25

"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: 6604887
SID: 14924802
ChEMBL ID
CHEMBL305195
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: PT02751, Glutamate receptor ionotropic, NMDA 2B
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000101 L-M(TK-)
 Cell Line Info 
Mus musculus (Mouse)  1
1
Ki = 173 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 9 nM
Protein ID: PT01065, Serine/threonine-protein kinase mTOR
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL001056 MEF-1 [Mouse fibroblast]
 Cell Line Info 
Mus musculus (Mouse)  1
1
Potency = 26121.6 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( RO-25-6981 )
Drug Name RO-25-6981
Indication
Cancer related pain
Terminated
Target(s)
Glutamate receptor ionotropic NMDA 2B (NMDAR2B)
 Target Info 
Antagonist