Details of the Drug

General Information of Drug (ID: DMIGDCK)

Drug Name

1-(4-Butyl-thiazol-2-yl)-3-phenethyl-thiourea

Synonyms

PETT Analog 41; AC1MHDKS; BDBM1874; CHEMBL254840; ZINC13744899; 1-(4-butylthiazol-2-yl)-3-phenethyl-thiourea; 1-(4-butyl-1,3-thiazol-2-yl)-3-phenethylthiourea; N-(2-Phenethyl)-N -(2-(4-butylthiazolyl))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)

319.5

Logarithm of the Partition Coefficient (xlogp)

4.6

Rotatable Bond Count (rotbonds)

7

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C16H21N3S2
IUPAC Name: 1-(4-butyl-1,3-thiazol-2-yl)-3-(2-phenylethyl)thiourea
Canonical SMILES: CCCCC1=CSC(=N1)NC(=S)NCCC2=CC=CC=C2
InChI: InChI=1S/C16H21N3S2/c1-2-3-9-14-12-21-16(18-14)19-15(20)17-11-10-13-7-5-4-6-8-13/h4-8,12H,2-3,9-11H2,1H3,(H2,17,18,19,20)
InChIKey: SXKJLZJKVYKNHV-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 3001109
TTD ID: D0MR4N

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.