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
• #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
  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 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

References

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