Details of the Drug

General Information of Drug (ID: DMYP0DE)

Drug Name

HI-445

Indication

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

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

295.8

Logarithm of the Partition Coefficient (xlogp)

3.5

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C14H18ClN3S
IUPAC Name: 1-(5-chloropyridin-2-yl)-3-[2-(cyclohexen-1-yl)ethyl]thiourea
Canonical SMILES: C1CCC(=CC1)CCNC(=S)NC2=NC=C(C=C2)Cl
InChI: InChI=1S/C14H18ClN3S/c15-12-6-7-13(17-10-12)18-14(19)16-9-8-11-4-2-1-3-5-11/h4,6-7,10H,1-3,5,8-9H2,(H2,16,17,18,19)
InChIKey: DVTYONOGIMBZRG-UHFFFAOYSA-N

Cross-matching ID

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)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Rational design of N-[2-(2,5-dimethoxyphenylethyl)]-N'-[2-(5-bromopyridyl)]-thiourea (HI-236) as a potent non-nucleoside inhibitor of drug-resistan... Bioorg Med Chem Lett. 1999 Jun 7;9(11):1593-8.