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
CHEMBL284237
CAS Number
77086-21-6
TTD ID
D02KLW
VARIDT ID
DR00506
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug
Drug Pharmacogenomic Perturbation (DPP)NEW Click to Jump to the Detailed DPP Information of This Drug
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

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]
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.