Details of the Drug

General Information of Drug (ID: DMABLF7)

Drug Name
PT-104
Synonyms
149488-13-1; Thiourea, N-(5-bromo-2-pyridinyl)-N'-(2-(2,6-difluorophenyl)ethyl)-; Thiourea, N-(5-bromo-2-pyridinyl)-N'-[2-(2,6-difluorophenyl)ethyl]-; PT-104; PETT Analog 57; PETT deriv. 21; AC1MHDJX; LY300046HCl Analog 1; CHEMBL88677; BDBM1890; SCHEMBL6905477; DTXSID00164313; ZINC3832005; 1-(2,6-Difluorophenethyl)-3-(5-bromo-2-pyridinyl)thiourea; 1-(5-bromo-2-pyridyl)-3-[2-(2,6-difluorophenyl)ethyl]thiourea; 3-(5-bromopyridin-2-yl)-1-[2-(2,6-difluorophenyl)ethyl]thiourea; N-(2-(2,6-Difluorophenyl)ethyl)-N -(2-(5-bromopyri
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) 372.23
Logarithm of the Partition Coefficient (xlogp) 3.6
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C14H12BrF2N3S
IUPAC Name
1-(5-bromopyridin-2-yl)-3-[2-(2,6-difluorophenyl)ethyl]thiourea
Canonical SMILES
C1=CC(=C(C(=C1)F)CCNC(=S)NC2=NC=C(C=C2)Br)F
InChI
InChI=1S/C14H12BrF2N3S/c15-9-4-5-13(19-8-9)20-14(21)18-7-6-10-11(16)2-1-3-12(10)17/h1-5,8H,6-7H2,(H2,18,19,20,21)
InChIKey
TWONRKIIQCCNQJ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
3001078
CAS Number
149488-13-1
TTD ID
D02MIH

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]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

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.