Details of the Drug

General Information of Drug (ID: DMYE1P8)

• Drug Name: PT-114
• Synonyms: 181305-49-7; Thiourea, N-(5-chloro-2-pyridinyl)-N'-(2-(4-(dimethylamino)-2,6-difluorophenyl)ethyl)-; N-(2-(-2,6-Difluoro-4-(dimethylamino)phenethyl))-N'-(2-(5-chloropyridyl))thiourea; 1-(5-chloropyridin-2-yl)-3-[2-[4-(dimethylamino)-2,6-difluorophenyl]ethyl]thiourea; N-[2-(-2,6-Difluoro-4-(dimethylamino)phenethyl)]-N'-[2-(5-chloropyridyl)]thiourea; 1-(5-chloropyridin-2-yl)-3-{2-[4-(dimethylamino)-2,6-difluorophenyl]ethyl}thiourea; Thiourea, N-(5-chloro-2-pyridinyl)-N'-[2-[4-(dimethylamino)-2,6-difluorophenyl]ethy

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); 370.8
  Logarithm of the Partition Coefficient (xlogp); 3.7
  Rotatable Bond Count (rotbonds); 5
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 5
• Chemical Identifiers:
  Formula: C16H17ClF2N4S
  IUPAC Name: 1-(5-chloropyridin-2-yl)-3-[2-[4-(dimethylamino)-2,6-difluorophenyl]ethyl]thiourea
  Canonical SMILES: CN(C)C1=CC(=C(C(=C1)F)CCNC(=S)NC2=NC=C(C=C2)Cl)F
  InChI: InChI=1S/C16H17ClF2N4S/c1-23(2)11-7-13(18)12(14(19)8-11)5-6-20-16(24)22-15-4-3-10(17)9-21-15/h3-4,7-9H,5-6H2,1-2H3,(H2,20,21,22,24)
  InChIKey: CTKOUWBTBJGZKA-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 3001133
  CAS Number: 181305-49-7
  TTD ID: D0RD5U

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Human immunodeficiency virus Reverse transcriptase (HIV RT)	TT84ETX	POL_HV1B1	Inhibitor	[1]

References

• [1] Phenethylthiazolylthiourea (PETT) compounds as a new class of HIV-1 reverse transcriptase inhibitors. 2. Synthesis and further structure-activity r... J Med Chem. 1996 Oct 11;39(21):4261-74.