Molecular Details

DICL_CP_0314063 - (1S,9R)-1-methyl-16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaene

Basic Molecular Information

Basic Information

DICL ID

DICL_CP_0314063

PubChem CID

180081

Molecular Formula

C₁₆H₁₅N

Molecular Weight

221.303 g/mol

Synonyms/Alias

[DIZOCILPINE; 77086-21-6; MK-801; Dizocilpine [INN]; MK 801; Lopac-M-107; Lopac-M-108; MK-801 (Dizocilpine); Prestwick0_000109; (5S;10R)-5-methyl-10;11-dihydro-5H-5;10-epiminodibenzo[a;d][7]annulene; ...[DIZOCILPINE; 77086-21-6; MK-801; Dizocilpine [INN]; MK 801; Lopac-M-107; Lopac-M-108; MK-801 (Dizocilpine); Prestwick0_000109; (5S;10R)-5-methyl-10;11-dihydro-5H-5;10-epiminodibenzo[a;d][7]annulene; 7PY8KH681I; CHEMBL284237; CHEBI:34725; MK801; (1S;9R)-1-methyl-16-azatetracyclo[7.6.1.02;7.010;15]hexadeca-2;4;6;10;12;14-hexaene; Dizocilpina; Dizocilpinum; (Rac)-Dizocilpine; (Rac)-MK-801; Dizocilpinum [INN-Latin]; Dizocilpina [INN-Spanish]; UNII-7PY8KH681I; HSDB 7641; dizocilpine-(+); (+)MK-801; (-)-MK801; (+)-MK-801; (+/-)-MK801; DIZOCILPINE [MI]; Prestwick1_000109; Prestwick2_000109; Prestwick3_000109; DIZOCILPINE [HSDB]; Biomol-NT_000210; Lopac0_000872; SCHEMBL34528; BSPBio_000098; DIZOCILPINE [WHO-DD]; SPBio_002037; BPBio1_000108; BPBio1_001272; GTPL2403; 10;11-Dihydro-5-methyl-5H-dibenzo[a;d]cyclohepten-5;10-imine.(MK-801); DTXSID3048447; (5S;10R)-(+)-5-methyl-10;11-dihydro-5Hdibenzo[a;d]cyclohepten-5;10-imine; (5S;10S)-(+)-5-methyl-10;11-dihydro-5Hdibenzo[a;d]cyclohepten-5;10-imine; 1-methyl-16-azatetracyclo[7.6.1.02;7.010;15]hexadeca-2(7);3;5;10(15);11;13-hexaene; 1-methyl-16-azatetracyclo[7.6.1.02;7.010;15]hexadeca-2(7);3;5;10;12;14-hexaene; 1-methyl-16-azatetracyclo[7.6.1.02;7.010;15]hexadeca-2;4;6;10(15);11;13-hexaene; CHEBI:132408; LBOJYSIDWZQNJS-CVEARBPZSA-N; HMS3267C15; (+)-1-methyl-16-azatetracyclo[7.6.1.02;7.010;15]hexadeca-2(7);3;5;10(15);11;13-hexaene; (+/-) MK-8011-methyl-(9R;1R)-16-azatetracyclo[7.6.1.02;7.010;15]hexadeca-2(7);3;5;10(15);11;13-hexaene; (+/-)-1-methyl-16-azatetracyclo[7.6.1.02;7.010;15]hexadeca-2(7);3;5;10(15);11;13-hexaene; (-)-1-methyl-16-azatetracyclo[7.6.1.02;7.010;15]hexadeca-2(7);3;5;10(15);11;13-hexaene; (1S;9R)-1-methyl-16-azatetracyclo[7.6.1.0^{2;7}.0^{10;15}]hexadeca-2(7);3;5;10(15);11;13-hexaene; (1S;9R)-1-methyl-16-azatetracyclo[7.6.1.0^{2;7}.0^{10;15}]hexadeca-2;4;6;10(15);11;13-hexaene; (Dizocilpine)1-methyl-16-azatetracyclo[7.6.1.02;7.010;15]hexadeca-2(7);3;5;10(15);11;13-hexaene; (MK-801)1-methyl-16-azatetracyclo[7.6.1.02;7.010;15]hexadeca-2(7);3;5;10(15);11;13-hexaene; 1-methyl-16-azatetracyclo[7.6.1.02;7.010;15]hexadeca-2(7);3;5;10(15);11;13-hexaene(MK-801); CDA08621; EX-A1701; BDBM50030386; BDBM50344263; HY-15084B; PDSP1_000178; PDSP1_001281; PDSP2_000177; PDSP2_001265; AKOS026673945; AT27821; CCG-204954; SDCCGSBI-0050847.P002; NCGC00015627-01; NCGC00015627-02; NCGC00016935-04; NCGC00016935-05; NCGC00016935-06; NCGC00016935-19; NCGC00024876-02; AC-35306; TS-09284; CS-0020032; NS00076277; SW197022-4; Q4386371; BRD-K58930050-001-01-1; BRD-K58930050-050-03-4; (+)-10;11-DIHYDRO-5-METHYL-5H-DIBENZO(A;D)CYCLOHEPTEN-5;10-IMINE; 5H-Dibenzo(a;d)cyclohepten-5;10-imine; 10;11-dihydro-5-methyl-; (5S)-; 5H-DIBENZO(A;D)CYCLOHEPTEN-5;10-IMINE; 10;11-DIHYDRO-5-METHYL-; (+)-; 5H-Dibenzo[a;d]cyclohepten-5;10-imine; 10;11-dihydro-5-methyl-; (5S;10R)-; (1S)-1-methyl-16-azatetracyclo[7.6.1.0^{2;7}.0^{10;15}]hexadeca-2(7);3;5;10;12;14-hexaene; (2Z)-but-2-enedioate; (1S;9R)-1-methyl-16-azatetracyclo[7.6.1.0?;?.0??;??]hexadeca-2;4;6;10;12;14-hexaene; 1-methyl-16-azatetracyclo[7.6.1.02;7.010;15]hexadeca-2(7);3;5;10(15);11;13-hexaene maleate((+)-MK801); 5H-Dibenzo[a;d]cyclohepten-5;10-imine; 10;11-dihydro-5-methyl-; (5S)-; (2Z)-2-butenedioate (1:1)]

InChI Key

LBOJYSIDWZQNJS-CVEARBPZSA-N

InChI

InChI=1S/C16H15N/c1-16-13-8-4-2-6-11(13)10-15(17-16)12-7-3-5-9-14(12)16/h2-9,15,17H,10H2,1H3/t15-,16...

IUPAC Name

(1S,9R)-1-methyl-16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaene

CAS Number

77086-21-6

Structure Information

Chemical Structure Visualization

SMILES Notation

2D Molecular Drawing

Carbon (C)

Hydrogen (H)

Oxygen (O)

Nitrogen (N)

Sulfur (S)

SDF

17 20 0 0 0 0 0 0 0 0999 V2000
-0.4447 -2.1570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0445 -0.7390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5171 -0...

Download SDF File (1570 bytes)

Experimental Data

Activity Data

Target Ion Channel

Glutamate receptor ionotropic subunit NMDA 2B

Uniprot Accession Number

Q00960

Function

Inhibitor

Species

Rattus norvegicus (Rat)

IC₅₀

N/A (Not available)

EC₅₀

N/A (Not available)

K_i

N/A (Not available)

K_d

K_d: 4 nM

Inhibition

N/A (Not available)

Experimental Conditions

pH 7.4

Holding Potential

Not specified

Temperature

25 °C

Test Method

Binding assay ([3H] MK801)

Test Species

Rattus norvegicus cortex membranes

Binding Information

Binding Site

Transmembrane domain

Binding Site Residue

Not specified

Disease Information

Related Disease

Not specified

References

DOI

10.1021/jm3009458

URL

N/A (Not available)

PMID

23033965

Patent

N/A (Not available)

Computed Properties

Heavy Atom Count

Rotatable Bonds

logP

3.1505

Complexity

68.9187

TPSA (Å²)

12.03

H-Bond Donors

H-Bond Acceptors

Ring Count

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