Details of the Drug

General Information of Drug (ID: DM5C1ND)

Drug Name

PT-314

Synonyms

149485-07-4; Thiourea, N-(2-phenylethyl)-N'-(4-(trifluoromethyl)-2-thiazolyl)-; PETT Analog 43; Thiourea, N-(2-phenylethyl)-N'-[4-(trifluoromethyl)-2-thiazolyl]-; PT-314; PETT CF3 deriv.; AC1MHDKU; CHEMBL410771; SCHEMBL6962348; BDBM1876; DTXSID70164284; ZINC13744903; 1-phenethyl-3-[4-(trifluoromethyl)thiazol-2-yl]thiourea; 1-phenethyl-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]thiourea; N-(2-Phenethyl)-N -(2-(4-(trifluoromethyl)thiazolyl))thiourea

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)

331.4

Logarithm of the Partition Coefficient (xlogp)

3.8

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C13H12F3N3S2
IUPAC Name: 1-(2-phenylethyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]thiourea
Canonical SMILES: C1=CC=C(C=C1)CCNC(=S)NC2=NC(=CS2)C(F)(F)F
InChI: InChI=1S/C13H12F3N3S2/c14-13(15,16)10-8-21-12(18-10)19-11(20)17-7-6-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H2,17,18,19,20)
InChIKey: PIOSJSRPZNUBFE-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 3001111
CAS Number: 149485-07-4
TTD ID: D0BT5E

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)

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.