Details of the Drug

General Information of Drug (ID: DMTKCW6)

Drug Name

HI-241

Synonyms

HI-241; CHEMBL40625; N-[2-(3-Fluorophenethyl)]-N'-[2-(5-bromopyridyl)]-thiourea; DDE241; AC1MHDYO; SCHEMBL5888383; OEBGVSGGLQGGNH-UHFFFAOYSA-N; BDBM50078255; AKOS030056592; 1-(5-bromopyridin-2-yl)-3-[2-(3-fluorophenyl)ethyl]thiourea; 1-(5-bromo-2-pyridyl)-3-[2-(3-fluorophenyl)ethyl]thiourea

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
------------------------------------------------------------------------------------

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

354.24

Logarithm of the Partition Coefficient (xlogp)

3.5

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C14H13BrFN3S
IUPAC Name: 1-(5-bromopyridin-2-yl)-3-[2-(3-fluorophenyl)ethyl]thiourea
Canonical SMILES: C1=CC(=CC(=C1)F)CCNC(=S)NC2=NC=C(C=C2)Br
InChI: InChI=1S/C14H13BrFN3S/c15-11-4-5-13(18-9-11)19-14(20)17-7-6-10-2-1-3-12(16)8-10/h1-5,8-9H,6-7H2,(H2,17,18,19,20)
InChIKey: OEBGVSGGLQGGNH-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 3001770
TTD ID: D02VFQ

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]

------------------------------------------------------------------------------------

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.