Details of the Drug

General Information of Drug (ID: DMMJ63A)

Drug Name
PT-304
Synonyms
149486-04-4; Thiourea, N-(2-(3-fluorophenyl)ethyl)-N'-2-thiazolyl-; Thiourea, N-[2-(3-fluorophenyl)ethyl]-N'-2-thiazolyl-; PETT Analog 3; AC1MHDMA; SCHEMBL6964163; CHEMBL253995; BDBM1896; DTXSID20164299; 1-[2-(3-fluorophenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea; AKOS030030941; 1-(2-Thiazolyl)-3-[3-fluorophenethyl]thiourea; N-(2-(3-Fluorophenethyl))-N -(2-thiazolyl)thiourea; 1-[2-(3-fluorophenyl)ethyl]-3-thiazol-2-yl-thiourea
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 281.4
Logarithm of the Partition Coefficient (xlogp) 2.9
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C12H12FN3S2
IUPAC Name
1-[2-(3-fluorophenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea
Canonical SMILES
C1=CC(=CC(=C1)F)CCNC(=S)NC2=NC=CS2
InChI
InChI=1S/C12H12FN3S2/c13-10-3-1-2-9(8-10)4-5-14-11(17)16-12-15-6-7-18-12/h1-3,6-8H,4-5H2,(H2,14,15,16,17)
InChIKey
NDHSDDFIIZKISX-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
3001163
CAS Number
149486-04-4
TTD ID
D0ZL0Z

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.