General Information of the Compound
Compound ID
CP0008376
Compound Name
MK-6721
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Synonyms
1-(4-benzhydrylpiperazin-1-yl)-3,3-diphenylpropan-1-one
1-[4-(Diphenylmethyl)-1-piperazinyl]-3,3-diphenyl-1-propanone
3934AH
41332-24-5
AC1NLRM8
ACM41332245
AKOS003297641
API0014038
BCP08259
CHEMBL604710
CS-1361
CTK1D3910
DB12743
DTXSID70407284
EX-A2422
GTPL7765
KS-00000T6R
MCULE-3294187169
MK-6721
MolPort-001-545-055
NP-118809
NP118809
Piperazine, 1-(diphenylmethyl)-4-(1-oxo-3,3-diphenylpropyl)-
SCHEMBL4180792
STK411255
TX3R141LEP
UNII-TX3R141LEP
VCPMZDWBEWTGNW-UHFFFAOYSA-N
Z-160
ZINC20509316
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Structure
Formula
C32H32N2O
Molecular Weight
460.621
Canonical SMILES
O=C(CC(c1ccccc1)c1ccccc1)N1CCN(CC1)C(c1ccccc1)c1ccccc1
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InChI
InChI=1S/C32H32N2O/c35-31(25-30(26-13-5-1-6-14-26)27-15-7-2-8-16-27)33-21-23-34(24-22-33)32(28-17-9-3-10-18-28)29-19-11-4-12-20-29/h1-20,30,32H,21-25H2
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InChIKey
VCPMZDWBEWTGNW-UHFFFAOYSA-N
CAS
41332-24-5
Physicochemical Property
logP
6.1424
Rotatable Bonds
7
Heavy Atom Count
35
Polar Areas
23.55
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
2
Complexity
35

"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: 4988454
SID: 99431576
ChEMBL ID
CHEMBL604710
DrugBank ID
DB12743
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: PT02031, Voltage-dependent N-type calcium channel subunit alpha-1B
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000004 SH-SY5Y
 Cell Line Info 
Homo sapiens (Human)  1
1
IC50 = 39000 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Protein ID: PT04557, Voltage-dependent T-type calcium channel subunit alpha-1H
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000025 HEK-293T
 Cell Line Info 
Homo sapiens (Human)  1
1
IC50 = 45000 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( NP-118809 )
Drug Name NP-118809
Indication
Pain
Investigative
Target(s)
Voltage-gated calcium channel alpha-2/delta-1 (CACNA2D1)
 Target Info 
Inhibitor