Details of the Drug

General Information of Drug (ID: DM3R4ZF)

Drug Name

HI-236

Synonyms

HI-236; CHEMBL240416; D-PBT; AC1MHD7C; DDE236; SCHEMBL6246077; BDBM50206060; 1-(5-bromopyridin-2-yl)-3-(2,5-dimethoxyphenethyl)thiourea; 1-(2,5-dimethoxyphenethyl)-3-(5-bromopyridin-2-yl)thiourea; 1-(5-bromo-2-pyridyl)-3-[2-(2,5-dimethoxyphenyl)ethyl]thiourea; N-[2-(2,5-Dimethoxyphenethyl)]-N'-[2-(5-bromopyridyl)]-thiourea; 1-(5-bromopyridin-2-yl)-3-[2-(2,5-dimethoxyphenyl)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)

396.3

Logarithm of the Partition Coefficient (xlogp)

3.4

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C16H18BrN3O2S
IUPAC Name: 1-(5-bromopyridin-2-yl)-3-[2-(2,5-dimethoxyphenyl)ethyl]thiourea
Canonical SMILES: COC1=CC(=C(C=C1)OC)CCNC(=S)NC2=NC=C(C=C2)Br
InChI: InChI=1S/C16H18BrN3O2S/c1-21-13-4-5-14(22-2)11(9-13)7-8-18-16(23)20-15-6-3-12(17)10-19-15/h3-6,9-10H,7-8H2,1-2H3,(H2,18,19,20,23)
InChIKey: GNLVRKKIIIVZHZ-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 3000498
TTD ID: D0XO2E

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	Antioxidant function of phenethyl-5-bromo-pyridyl thiourea compounds with potent anti-HIV activity. Bioorg Med Chem Lett. 2000 Jan 3;10(1):87-90.