Details of the Drug

General Information of Drug (ID: DM9ZCGX)

Drug Name

PT-311

Synonyms

149485-76-7; Thiourea, N-(2-(2-methoxyphenyl)ethyl)-N'-2-thiazolyl-; PETT deriv. 5; Thiourea, N-[2-(2-methoxyphenyl)ethyl]-N'-2-thiazolyl-; PETT Analog 5; PT-311; AC1MHDK2; BDBM2855; CHEMBL254201; SCHEMBL6953979; DTXSID40164291; ZINC13744845; AKOS030030935; 1-(2-Methoxyphenethyl)-3-(2-thiazolyl)thiourea; 1-[2-(2-methoxyphenyl)ethyl]-3-thiazol-2-yl-thiourea; 1-[2-(2-methoxyphenyl)ethyl]-3-1,3-thiazol-2-ylthiourea

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)

293.4

Logarithm of the Partition Coefficient (xlogp)

2.8

Rotatable Bond Count (rotbonds)

5

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C13H15N3OS2
IUPAC Name: 1-[2-(2-methoxyphenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea
Canonical SMILES: COC1=CC=CC=C1CCNC(=S)NC2=NC=CS2
InChI: InChI=1S/C13H15N3OS2/c1-17-11-5-3-2-4-10(11)6-7-14-12(18)16-13-15-8-9-19-13/h2-5,8-9H,6-7H2,1H3,(H2,14,15,16,18)
InChIKey: MRSDMFHPBHPUME-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 3001083
CAS Number: 149485-76-7
TTD ID: D0QU1E

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.