Details of the Drug

General Information of Drug (ID: DM8PX1T)

Drug Name

PT-109

Synonyms

1-(5-chloropyridin-2-yl)-3-[2-(2,4,6-trifluorophenyl)ethyl]thiourea; LY300046HCl Analog 29; PT-109; AC1NS2Q0; BDBM2143; CHEMBL103706

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

345.8

Logarithm of the Partition Coefficient (xlogp)

3.7

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C14H11ClF3N3S
IUPAC Name: 1-(5-chloropyridin-2-yl)-3-[2-(2,4,6-trifluorophenyl)ethyl]thiourea
Canonical SMILES: C1=CC(=NC=C1Cl)NC(=S)NCCC2=C(C=C(C=C2F)F)F
InChI: InChI=1S/C14H11ClF3N3S/c15-8-1-2-13(20-7-8)21-14(22)19-4-3-10-11(17)5-9(16)6-12(10)18/h1-2,5-7H,3-4H2,(H2,19,20,21,22)
InChIKey: FSXKIIYITCFGGK-UHFFFAOYSA-N

Cross-matching ID

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]

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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.