Details of the Drug

General Information of Drug (ID: DMVUTJ5)

Drug Name

HTS-02876

Synonyms

HTS-02876; AC1MDGL2; CHEMBL460914; MolPort-002-900-576; ZINC1030761; MCULE-7093116609

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): 2

Molecular Weight (mw)

535.6

Logarithm of the Partition Coefficient (xlogp)

5.2

Rotatable Bond Count (rotbonds)

9

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

9

Chemical Identifiers

Formula: C24H20F3N3O4S2
IUPAC Name: 4-(4-phenylmethoxyphenyl)-3-[2-[3-(trifluoromethyl)phenyl]sulfonylethylsulfanyl]-1H-1,2,4-triazol-5-one
Canonical SMILES: C1=CC=C(C=C1)COC2=CC=C(C=C2)N3C(=O)NN=C3SCCS(=O)(=O)C4=CC=CC(=C4)C(F)(F)F
InChI: InChI=1S/C24H20F3N3O4S2/c25-24(26,27)18-7-4-8-21(15-18)36(32,33)14-13-35-23-29-28-22(31)30(23)19-9-11-20(12-10-19)34-16-17-5-2-1-3-6-17/h1-12,15H,13-14,16H2,(H,28,31)
InChIKey: PCYFSRWJXFMTSN-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Epidermal growth factor receptor (EGFR)	TTGKNB4	EGFR_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

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Molecular Expression Atlas of This Drug

The Studied Disease

Discovery agent

ICD Disease Classification

N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Epidermal growth factor receptor (EGFR)	DTT	EGFR	5.84E-05	0.32	0.55

Molecular Expression Atlas (MEA)

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References

1	Computational studies of epidermal growth factor receptor: docking reliability, three-dimensional quantitative structure-activity relationship anal... J Med Chem. 2009 Feb 26;52(4):964-75.