Details of the Drug

General Information of Drug (ID: DMPDO49)

Drug Name
PSILOCIN
Synonyms
PSILOCIN; 4-Hydroxy-N,N-dimethyltryptamine; Psilocine; Psilotsin; 520-53-6; Psilocyn; 3-[2-(Dimethylamino)ethyl]-1H-indol-4-ol; 3-(2-(Dimethylamino)ethyl)indol-4-ol; UNII-CMS88KUW0G; N,N-Dimethyl-4-Hydroxytryptamine; CX-59; EINECS 208-296-5; CMS88KUW0G; BRN 0160503; CHEMBL65547; CHEBI:8613; DEA No. 7438; 3-(2-(Dimethylamino)ethyl)-1H-indol-4-ol; NCGC00247728-01; P-7800; 1H-Indol-4-ol, 3-[2-(dimethylamino)ethyl]-; INDOL-4-OL, 3-(2-(DIMETHYLAMINO)ETHYL)-; Indol-4-ol, 3-[2-(dimethylamino)ethyl]-; Psilocin solution; AC1L1JCI; 4-OH-DMT
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 204.27
Logarithm of the Partition Coefficient (xlogp) 2.1
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C12H16N2O
IUPAC Name
3-[2-(dimethylamino)ethyl]-1H-indol-4-ol
Canonical SMILES
CN(C)CCC1=CNC2=C1C(=CC=C2)O
InChI
InChI=1S/C12H16N2O/c1-14(2)7-6-9-8-13-10-4-3-5-11(15)12(9)10/h3-5,8,13,15H,6-7H2,1-2H3
InChIKey
SPCIYGNTAMCTRO-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
4980
ChEBI ID
CHEMBL65547
CAS Number
520-53-6
TTD ID
D08ZWM
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
5-HT 2A receptor (HTR2A) TTJQOD7 5HT2A_HUMAN Inhibitor [1]
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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
5-HT 2A receptor (HTR2A) DTT HTR2A 1.68E-01 -0.3 -0.14
5-HT 2A receptor (HTR2A) DTT HTR2A 5.59E-01 0.15 0.21
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 The role of lipophilicity in determining binding affinity and functional activity for 5-HT2A receptor ligands. Bioorg Med Chem. 2008 Apr 15;16(8):4661-9.