Details of the Drug

General Information of Drug (ID: DM2QIN1)

Drug Name

HT-100

Synonyms

Halofunginone

Indication

Disease Entry	ICD 11	Status	REF
Duchenne dystrophy	8C70	Phase 2	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

414.7

Logarithm of the Partition Coefficient (xlogp)

1.4

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C16H17BrClN3O3
IUPAC Name: 7-bromo-6-chloro-3-[3-(3-hydroxypiperidin-2-yl)-2-oxopropyl]quinazolin-4-one
Canonical SMILES: C1CC(C(NC1)CC(=O)CN2C=NC3=CC(=C(C=C3C2=O)Cl)Br)O
InChI: InChI=1S/C16H17BrClN3O3/c17-11-6-13-10(5-12(11)18)16(24)21(8-20-13)7-9(22)4-14-15(23)2-1-3-19-14/h5-6,8,14-15,19,23H,1-4,7H2
InChIKey: LVASCWIMLIKXLA-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Bifunctional aminoacyl-tRNA synthetase (EPRS)	TTXYCDZ	SYEP_HUMAN	Modulator	[2]

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Molecular Interaction Atlas (MIA)

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Molecular Expression Atlas of This Drug

The Studied Disease

Duchenne dystrophy

ICD Disease Classification

8C70

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Bifunctional aminoacyl-tRNA synthetase (EPRS)	DTT	EPRS	1.16E-05	-0.56	-1.7

Molecular Expression Atlas (MEA)

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References

1	ClinicalTrials.gov (NCT02525302) HT-100 Long-term Study in DMD Patients Who Completed HALO-DMD-02.
2	Halofuginone and other febrifugine derivatives inhibit prolyl-tRNA synthetase. Nat Chem Biol. 2012 Feb 12;8(3):311-7.