Details of the Drug

General Information of Drug (ID: DMMGYXR)

Drug Name
DIZOCILPINE
Synonyms
DIZOCILPINE; 77086-21-6; MK-801 (Dizocilpine); UNII-7PY8KH681I; MK-801; Lopac-M-108; Lopac-M-107; MK 801; Prestwick0_000109; (5S,10R)-5-methyl-10,11-dihydro-5H-5,10-epiminodibenzo[a,d][7]annulene; 7PY8KH681I; CHEMBL284237; CHEBI:34725; Dizocilpine [INN]; Dizocilpinum [INN-Latin]; Dizocilpina [INN-Spanish]; Dizocilpinum; Dizocilpina; MK801; MK-801(Dizocilpine); HSDB 7641; (+)MK-801; (+)-MK-801; (+/-)-MK801; Prestwick2_000109; Prestwick3_000109; Prestwick1_000109; Biomol-NT_000210; SCHEMBL34528; Lopac0_000872; BSPBio_000098; SPBio_002037
Indication
Disease Entry ICD 11 Status REF
Cerebrovascular ischaemia 8B1Z Terminated [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 221.3
Logarithm of the Partition Coefficient (xlogp) 2.8
Rotatable Bond Count (rotbonds) 0
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 1
Adverse Drug Reaction (ADR)
ADR Term Variation Related DOT DOT ID REF
Depression Not Available FOS OTJBUVWS [2]
Depression Not Available GFAP OTQ01ZAS [2]
Chemical Identifiers
Formula
C16H15N
IUPAC Name
(1S,9R)-1-methyl-16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaene
Canonical SMILES
C[C@@]12C3=CC=CC=C3C[C@@H](N1)C4=CC=CC=C24
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+/m1/s1
InChIKey
LBOJYSIDWZQNJS-CVEARBPZSA-N
Cross-matching ID
PubChem CID
180081
ChEBI ID
CHEBI:34725
CAS Number
77086-21-6
TTD ID
D02KLW
VARIDT ID
DR00506

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Adenosine A3 receptor (ADORA3) TTJFY5U AA3R_HUMAN Inhibitor [3]
Glutamate receptor ionotropic NMDA 1 (NMDAR1) TTLD29N NMDZ1_HUMAN Inhibitor [4]
Glutamate receptor ionotropic NMDA 2A (NMDAR2A) TTKJEMQ NMDE1_HUMAN Inhibitor [4]
Glutamate receptor ionotropic NMDA 2B (NMDAR2B) TTN9D8E NMDE2_HUMAN Inhibitor [4]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Catenin beta-1 (CTNNB1) OTZ932A3 CTNB1_HUMAN Gene/Protein Processing [5]
Collagen alpha-1(I) chain (COL1A1) OTI31178 CO1A1_HUMAN Gene/Protein Processing [6]
Glial fibrillary acidic protein (GFAP) OTQ01ZAS GFAP_HUMAN Drug Response [2]
Glycogen synthase kinase-3 beta (GSK3B) OTL3L14B GSK3B_HUMAN Gene/Protein Processing [5]
Protein c-Fos (FOS) OTJBUVWS FOS_HUMAN Drug Response [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 2403).
2 ADReCS-Target: target profiles for aiding drug safety research and application. Nucleic Acids Res. 2018 Jan 4;46(D1):D911-D917. doi: 10.1093/nar/gkx899.
3 2-n-Butyl-9-methyl-8-[1,2,3]triazol-2-yl-9H-purin-6-ylamine and analogues as A2A adenosine receptor antagonists. Design, synthesis, and pharmacolog... J Med Chem. 2005 Nov 3;48(22):6887-96.
4 Synthesis and evaluation of 6,11-ethanohexahydrobenzo[b]quinolizidines: a new class of noncompetitive N-methyl-D-aspartate antagonists. J Med Chem. 1995 Jun 23;38(13):2483-9.
5 Famotidine has a neuroprotective effect on MK-801 induced toxicity via the Akt/GSK-3/-catenin signaling pathway in the SH-SY5Y cell line. Chem Biol Interact. 2019 Dec 1;314:108823. doi: 10.1016/j.cbi.2019.108823. Epub 2019 Sep 26.
6 The excitotoxity of NMDA receptor NR2D subtype mediates human fetal lung fibroblasts proliferation and collagen production. Toxicol In Vitro. 2018 Feb;46:47-57. doi: 10.1016/j.tiv.2017.10.008. Epub 2017 Oct 5.