Details of the Drug

General Information of Drug (ID: DM2KXFS)

Drug Name
3-[(1s)-1-(Dimethylamino)Ethyl]Phenol
Synonyms
139306-10-8; (S)-3-(1-(dimethylamino)ethyl)phenol; 3-[(1S)-1-(DIMETHYLAMINO)ETHYL]PHENOL; 3-[(1S)-1-(Dimethylaminoethyl)]phenol; (s)-3-[1-(dimethylamino)ethyl]phenol; 3-((S)-1-Dimethylamino-ethyl)-phenol; UNII-1608PLR9ZO; (S)-3-1(-Dimethylamino)ethylphenol; NAP-226-90; (S)-3-1(- Dimethylamino)ethylphenol; NAP 226-90; 1608PLR9ZO; (S)-3-(1-DIMETHYLAMINOETHYL)PHENOL; Phenol, 3-[(1S)-1-(dimethylamino)ethyl]-; AK-51758; 3-((1S)-1-(Dimethylamino)ethyl)phenol; Phenol, 3-((1S)-1-(dimethylamino)ethyl)-; SAF; A1-00312; W-205531
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) 165.23
Logarithm of the Partition Coefficient (xlogp) 1.8
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C10H15NO
IUPAC Name
3-[(1S)-1-(dimethylamino)ethyl]phenol
Canonical SMILES
C[C@@H](C1=CC(=CC=C1)O)N(C)C
InChI
InChI=1S/C10H15NO/c1-8(11(2)3)9-5-4-6-10(12)7-9/h4-8,12H,1-3H3/t8-/m0/s1
InChIKey
GQZXRLWUYONVCP-QMMMGPOBSA-N
Cross-matching ID
PubChem CID
445892
CAS Number
139306-10-8
UNII
1608PLR9ZO
DrugBank ID
DB04556
TTD ID
D0J9FT

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Acetylcholinesterase (AChE) TT1RS9F ACES_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

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
Acetylcholinesterase (AChE) DTT ACHE 6.39E-02 -1.07 -1.15
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42.