Details of the Drug

General Information of Drug (ID: DMEIW5T)

Drug Name
PT-110
Synonyms
181305-20-4; Thiourea, N-(5-chloro-2-pyridinyl)-N'-(2-(3-cyano-2,6-difluorophenyl)ethyl)-; N-(2-(3-Cyano-2,6-difluorophenethyl))-N'-(2-(5-chloropyridyl))thiourea; 1-(5-chloropyridin-2-yl)-3-[2-(3-cyano-2,6-difluorophenyl)ethyl]thiourea; N-[2-(3-Cyano-2,6-difluorophenethyl)]-N'-[2-(5-chloropyridyl)]thiourea; Thiourea, N-(5-chloro-2-pyridinyl)-N'-[2-(3-cyano-2,6-difluorophenyl)ethyl]-; PT-110; AC1MHDLU; LY300046HCl Analog 4; CHEMBL319224; BDBM2120; DTXSID20171100
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) 352.8
Logarithm of the Partition Coefficient (xlogp) 3.3
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C15H11ClF2N4S
IUPAC Name
1-(5-chloropyridin-2-yl)-3-[2-(3-cyano-2,6-difluorophenyl)ethyl]thiourea
Canonical SMILES
C1=CC(=NC=C1Cl)NC(=S)NCCC2=C(C=CC(=C2F)C#N)F
InChI
InChI=1S/C15H11ClF2N4S/c16-10-2-4-13(21-8-10)22-15(23)20-6-5-11-12(17)3-1-9(7-19)14(11)18/h1-4,8H,5-6H2,(H2,20,21,22,23)
InChIKey
OZXHOQRXBCCXFI-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
3001147
CAS Number
181305-20-4
TTD ID
D0Q0IE

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.