Details of the Drug

General Information of Drug (ID: DM7TILD)

Drug Name
PT-309
Synonyms
149485-98-3; Thiourea, N-(2-(2-chloro-6-fluorophenyl)ethyl)-N'-2-thiazolyl-; PETT Analog 24; Thiourea, N-[2-(2-chloro-6-fluorophenyl)ethyl]-N'-2-thiazolyl-; PT-309; AC1MHDKD; PETT Cl, F deriv.; SCHEMBL6362179; CHEMBL252137; BDBM1917; DTXSID20164294; 1-[2-(2-chloro-6-fluorophenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea; 1-(2-Thiazolyl)-3-[2-chloro-6-fluorophenethyl]thiourea; N-(2-(2-Chloro-6-fluorophenethyl))-N -(2-thiazolyl)thiourea; 1-[2-(2-chloro-6-fluoro-phenyl)ethyl]-3-thiazol-2-yl-thiourea
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) 315.8
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
C12H11ClFN3S2
IUPAC Name
1-[2-(2-chloro-6-fluorophenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea
Canonical SMILES
C1=CC(=C(C(=C1)Cl)CCNC(=S)NC2=NC=CS2)F
InChI
InChI=1S/C12H11ClFN3S2/c13-9-2-1-3-10(14)8(9)4-5-15-11(18)17-12-16-6-7-19-12/h1-3,6-7H,4-5H2,(H2,15,16,17,18)
InChIKey
DLYWQFUMFDBURV-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
3001094
CAS Number
149485-98-3
TTD ID
D0AZ7V

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 Phenethylthiazolethiourea (PETT) compounds, a new class of HIV-1 reverse transcriptase inhibitors. 1. Synthesis and basic structure-activity relati... J Med Chem. 1995 Dec 8;38(25):4929-36.