Details of the Drug

General Information of Drug (ID: DMS01IN)

• Drug Name: PT-115
• Synonyms: 149488-76-6; Thiourea, N-(5-bromo-2-pyridinyl)-N'-(2-(2,6-difluoro-3-methoxyphenyl)ethyl)-; 1-(5-bromopyridin-2-yl)-3-[2-(2,6-difluoro-3-methoxyphenyl)ethyl]thiourea; N-(2-(2,6-Difluoro-3-methoxyphenethyl))-N'-(2-(5-bromopyridyl))thiourea; N-[2-(2,6-Difluoro-3-methoxyphenethyl)]-N'-[2-(5-bromopyridyl)]thiourea; Thiourea, N-(5-bromo-2-pyridinyl)-N'-[2-(2,6-difluoro-3-methoxyphenyl)ethyl]-; PT-115; AC1MHDLW; LY300046HCl Analog 7; SCHEMBL6963627; CHEMBL398890; BDBM2123; DTXSID50164323

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); 402.3
  Logarithm of the Partition Coefficient (xlogp); 3.6
  Rotatable Bond Count (rotbonds); 5
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 5
• Chemical Identifiers:
  Formula: C15H14BrF2N3OS
  IUPAC Name: 1-(5-bromopyridin-2-yl)-3-[2-(2,6-difluoro-3-methoxyphenyl)ethyl]thiourea
  Canonical SMILES: COC1=C(C(=C(C=C1)F)CCNC(=S)NC2=NC=C(C=C2)Br)F
  InChI: InChI=1S/C15H14BrF2N3OS/c1-22-12-4-3-11(17)10(14(12)18)6-7-19-15(23)21-13-5-2-9(16)8-20-13/h2-5,8H,6-7H2,1H3,(H2,19,20,21,23)
  InChIKey: HINMFTUIHCBZCY-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 3001149
  CAS Number: 149488-76-6
  TTD ID: D0C0PL

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.