Details of the Drug

General Information of Drug (ID: DM47F9I)

Drug Name

PT-101

Synonyms

Thiourea, N-(2-phenylethyl)-N'-2-pyridinyl-; 5454-38-6; 1-phenethyl-3-pyridin-2-ylthiourea; NSC23099; PT-101; AC1Q7ELP; AC1LGQ0C; MLS000665556; CHEMBL316796; SCHEMBL6952754; DTXSID80202964; MolPort-001-516-695; ZINC306266; HMS2563B19; 1-phenethyl-3-(2-pyridyl)thiourea; NSC-23099; STK027846; AKOS002320458; MCULE-6942162011; NCGC00245645-01; SMR000270803; N-(2-phenylethyl)-N'-2-pyridinylthiourea; KB-219590; 1-(2-phenylethyl)-3-pyridin-2-ylthiourea; ST50594514; SR-01000246008; SR-01000246008-1

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)

257.36

Logarithm of the Partition Coefficient (xlogp)

2.7

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C14H15N3S
IUPAC Name: 1-(2-phenylethyl)-3-pyridin-2-ylthiourea
Canonical SMILES: C1=CC=C(C=C1)CCNC(=S)NC2=CC=CC=N2
InChI: InChI=1S/C14H15N3S/c18-14(17-13-8-4-5-10-15-13)16-11-9-12-6-2-1-3-7-12/h1-8,10H,9,11H2,(H2,15,16,17,18)
InChIKey: GVKFCKWGWXJWMN-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 799959
CAS Number: 5454-38-6
TTD ID: D0F9KX

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)

MIA Detail

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.