Details of the Drug

General Information of Drug (ID: DMOYS1N)

Drug Name

NT219

Synonyms

UNII-K1WT1A1UP5; K1WT1A1UP5; 1198078-60-2; (E)-3-(2-Bromo-3,4-dihydroxyphenyl)-N-(3,4,5-trihydroxybenzyl)prop-2-enethioamide; CHEMBL3679680; SCHEMBL12659248; BDBM101913; NT-219; US8536227, 5; 2-Propenethioamide, 3-(2-bromo-3,4-dihydroxyphenyl)-N-((3,4,5-trihydroxyphenyl)methyl)-; 2-Propenethioamide, 3-(2-bromo-3,4-dihydroxyphenyl)-N-((3,4,5-trihydroxyphenyl)methyl)-, (2E)-

Indication

Disease Entry	ICD 11	Status	REF
Solid tumour/cancer	2A00-2F9Z	Phase 1/2	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 1

Molecular Weight (mw)

412.3

Logarithm of the Partition Coefficient (xlogp)

2.6

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

6

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C16H14BrNO5S
IUPAC Name: (E)-3-(2-bromo-3,4-dihydroxyphenyl)-N-[(3,4,5-trihydroxyphenyl)methyl]prop-2-enethioamide
Canonical SMILES: C1=CC(=C(C(=C1/C=C/C(=S)NCC2=CC(=C(C(=C2)O)O)O)Br)O)O
InChI: InChI=1S/C16H14BrNO5S/c17-14-9(1-3-10(19)16(14)23)2-4-13(24)18-7-8-5-11(20)15(22)12(21)6-8/h1-6,19-23H,7H2,(H,18,24)/b4-2+
InChIKey: XDDQKKXXQHUUHJ-DUXPYHPUSA-N

Cross-matching ID

PubChem CID: 135914977
CAS Number: 1198078-60-2
TTD ID: DUI59O

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Insulin receptor substrate 2 (IRS2)	TTF95B8	IRS2_HUMAN	Inhibitor	[2]
Insulin receptor substrate-1 (IRS1)	TTADRX7	IRS1_HUMAN	Inhibitor	[2]
Signal transducer and activator of transcription 3 (STAT3)	TTH8FZW	STAT3_HUMAN	Inhibitor	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

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Molecular Expression Atlas of This Drug

The Studied Disease

Solid tumour/cancer

ICD Disease Classification

2A00-2F9Z

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Signal transducer and activator of transcription 3 (STAT3)	DTT	STAT3	6.50E-03	-0.12	-0.21

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

1	ClinicalTrials.gov (NCT04474470) A Study to Evaluate NT219 Alone and in Combination With ERBITUX (Cetuximab) in Adults With Advanced Solid Tumors and Head and Neck Cancer. U.S. National Institutes of Health.
2	Clinical pipeline report, company report or official report of Purple Biotech.