Details of the Drug

General Information of Drug (ID: DMQBEYX)

Drug Name
PHENCYCLIDINE
Synonyms
1-(1-Phenylcyclohexyl)piperidine; Angel dust; Dust; PCP (Anesthetic); Fenciclidina; Phencyclidinum; Supergrass; Cadillac; Surfer; Crystal; Tranks; Whack; Zombie dust; Magic mist; Busy bee; Piperidine, 1-(1-phenylcyclohexyl)-; Elephant tranquilizer; 1977/10/1; Superweed; Superjoint; Cycline; Sherman; Cyclones; Scuffle; Snorts; Cl-395; Sheets; Selma; Peace; Aurora borealis; Embalming fluid; Pits; Goon; Mist; Crystal joints; Wobble weed; Rocket fuel; Horse tracks; Whacky weed; Monkey dust; Killer weed; Peace weed; Peace pill
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Affected Organisms
Humans and other mammals
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 243.4
Logarithm of the Partition Coefficient (xlogp) 3.6
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 1
ADMET Property
BDDCS Class
Biopharmaceutics Drug Disposition Classification System (BDDCS) Class 1: high solubility and high permeability [2]
Bioavailability
72% of drug becomes completely available to its intended biological destination(s) [3]
Clearance
The drug present in the plasma can be removed from the body at the rate of 5.1 mL/min/kg [4]
Half-life
The concentration or amount of drug in body reduced by one-half in 16 hours [4]
Unbound Fraction
The unbound fraction of drug in plasma is 0.35% [4]
Vd
Fluid volume that would be required to contain the amount of drug present in the body at the same concentration as in the plasma 6.9 L/kg [4]
Chemical Identifiers
Formula
C17H25N
IUPAC Name
1-(1-phenylcyclohexyl)piperidine
Canonical SMILES
C1CCC(CC1)(C2=CC=CC=C2)N3CCCCC3
InChI
InChI=1S/C17H25N/c1-4-10-16(11-5-1)17(12-6-2-7-13-17)18-14-8-3-9-15-18/h1,4-5,10-11H,2-3,6-9,12-15H2
InChIKey
JTJMJGYZQZDUJJ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
6468
ChEBI ID
CHEMBL275528
CAS Number
77-10-1
UNII
J1DOI7UV76
DrugBank ID
DB03575
TTD ID
D0Q5PC
VARIDT ID
DR00661
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Glutamate receptor ionotropic NMDA 1 (NMDAR1) TTLD29N NMDZ1_HUMAN Inhibitor [5]
Glutamate receptor ionotropic NMDA 2A (NMDAR2A) TTKJEMQ NMDE1_HUMAN Inhibitor [5]
Glutamate receptor ionotropic NMDA 2B (NMDAR2B) TTN9D8E NMDE2_HUMAN Inhibitor [5]

Drug Transporter (DTP)
DTP Name DTP ID UniProt ID MOA REF
Organic cation transporter 1 (SLC22A1) DTT79CX S22A1_HUMAN Substrate [6]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase beta-2 (PLCB2) OTPAHDGO PLCB2_HUMAN Gene/Protein Processing [7]
10 kDa heat shock protein, mitochondrial (HSPE1) OT7JSZLB CH10_HUMAN Gene/Protein Processing [8]
5'-nucleotidase (NT5E) OT7J5LT6 5NTD_HUMAN Gene/Protein Processing [7]
60 kDa heat shock protein, mitochondrial (HSPD1) OTTO1Y11 CH60_HUMAN Gene/Protein Processing [8]
Acetyl-CoA acetyltransferase, mitochondrial (ACAT1) OTJC60Q7 THIL_HUMAN Gene/Protein Processing [8]
ADAM DEC1 (ADAMDEC1) OTMT7ZMG ADEC1_HUMAN Gene/Protein Processing [8]
Aldehyde dehydrogenase, mitochondrial (ALDH2) OTKJ9I3N ALDH2_HUMAN Gene/Protein Processing [8]
Alpha-(1,3)-fucosyltransferase 4 (FUT4) OTIBXRTL FUT4_HUMAN Gene/Protein Processing [7]
Alpha-1-antitrypsin-related protein (SERPINA2) OT7UW9HA A1ATR_HUMAN Gene/Protein Processing [7]
Aminoacylase-1 (ACY1) OT9WU7X3 ACY1_HUMAN Gene/Protein Processing [8]
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Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Organic cation transporter 1 (SLC22A1) DTP SLC22A1 5.44E-01 1.29E-01 3.80E-01
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression 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: 4282).
2 BDDCS predictions, self-correcting aspects of BDDCS assignments, BDDCS assignment corrections, and classification for more than 175 additional drugs
3 Critical Evaluation of Human Oral Bioavailability for Pharmaceutical Drugs by Using Various Cheminformatics Approaches
4 Trend Analysis of a Database of Intravenous Pharmacokinetic Parameters in Humans for 1352 Drug Compounds
5 Synthesis and biological activity of conformationally restricted analogs of milnacipran: (1S,2R)-1-phenyl-2-[(S)-1-aminopropyl]-N,N-diethylcyclopro... J Med Chem. 1996 Nov 22;39(24):4844-52.
6 Drug transporters of platinum-based anticancer agents and their clinical significance. Drug Resist Updat. 2011 Feb;14(1):22-34.
7 Microarray Analysis of Gene Expression Alteration in Human Middle Ear Epithelial Cells Induced by Asian Sand Dust. Clin Exp Otorhinolaryngol. 2015 Dec;8(4):345-53. doi: 10.3342/ceo.2015.8.4.345. Epub 2015 Nov 10.
8 Differential response of Mono Mac 6, BEAS-2B, and Jurkat cells to indoor dust. Environ Health Perspect. 2007 Sep;115(9):1325-32.