Details of the Drug

General Information of Drug (ID: DMXG10E)

Drug Name

1-(2-Phenyl-propyl)-3-thiazol-2-yl-thiourea

Synonyms

Thiourea, N-(2-phenylpropyl)-N'-2-thiazolyl-; 149486-09-9; PETT Analog 33; AC1MHDKK; BDBM1867; CHEMBL144136; 1-(2-phenylpropyl)-3-thiazol-2-yl-thiourea; 1-(beta-Methylphenethyl)-3-(2-thiazolyl)thiourea; 1-(2-phenylpropyl)-3-1,3-thiazol-2-ylthiourea; 1-(2-phenylpropyl)-3-(1,3-thiazol-2-yl)thiourea; N-(1-(2-Phenylpropyl))-N -(2-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)

277.4

Logarithm of the Partition Coefficient (xlogp)

3.2

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C13H15N3S2
IUPAC Name: 1-(2-phenylpropyl)-3-(1,3-thiazol-2-yl)thiourea
Canonical SMILES: CC(CNC(=S)NC1=NC=CS1)C2=CC=CC=C2
InChI: InChI=1S/C13H15N3S2/c1-10(11-5-3-2-4-6-11)9-15-12(17)16-13-14-7-8-18-13/h2-8,10H,9H2,1H3,(H2,14,15,16,17)
InChIKey: NQIQJPRBRMXGMW-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 3001101
CAS Number: 149486-09-9
TTD ID: D02POV

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.