Details of the Drug

General Information of Drug (ID: DMSUWD8)

Drug Name

HI-443

Synonyms

HI-443; CHEMBL116474; 258340-15-7; AC1MHE5U; SCHEMBL1345282; CTK0J3754; DTXSID40388233; PHI-443; 1-(5-bromopyridin-2-yl)-3-(2-thiophen-2-ylethyl)thiourea; BDBM50083680; AKOS030257616; 1-(5-bromo-2-pyridyl)-3-[2-(2-thienyl)ethyl]thiourea; Thiourea, N-(5-bromo-2-pyridinyl)-N'-[2-(2-thienyl)ethyl]-; 1-(5-Bromo-pyridin-2-yl)-3-(2-thiophen-2-yl-ethyl)-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)

342.3

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: C12H12BrN3S2
IUPAC Name: 1-(5-bromopyridin-2-yl)-3-(2-thiophen-2-ylethyl)thiourea
Canonical SMILES: C1=CSC(=C1)CCNC(=S)NC2=NC=C(C=C2)Br
InChI: InChI=1S/C12H12BrN3S2/c13-9-3-4-11(15-8-9)16-12(17)14-6-5-10-2-1-7-18-10/h1-4,7-8H,5-6H2,(H2,14,15,16,17)
InChIKey: GAIBJCKASOWHGH-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 3002121
CAS Number: 258340-15-7
TTD ID: D0O6JB

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	N'-[2-(2-thiophene)ethyl]-N'-[2-(5-bromopyridyl)] thiourea as a potent inhibitor of NNI-resistant and multidrug-resistant human immunodeficiency vi... Bioorg Med Chem Lett. 1999 Dec 20;9(24):3411-6.