Details of the Drug

General Information of Drug (ID: DMN2TMS)

Drug Name

4-acrylamido-N-(3-bromophenyl)-2-hydroxybenzamide

Synonyms

CHEMBL200958

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): 0

Molecular Weight (mw)

361.19

Logarithm of the Partition Coefficient (xlogp)

3.7

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C16H13BrN2O3
IUPAC Name: N-(3-bromophenyl)-2-hydroxy-4-(prop-2-enoylamino)benzamide
Canonical SMILES: C=CC(=O)NC1=CC(=C(C=C1)C(=O)NC2=CC(=CC=C2)Br)O
InChI: InChI=1S/C16H13BrN2O3/c1-2-15(21)18-12-6-7-13(14(20)9-12)16(22)19-11-5-3-4-10(17)8-11/h2-9,20H,1H2,(H,18,21)(H,19,22)
InChIKey: RVPAGQILSYDDNT-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	Acryloylamino-salicylanilides as EGFR PTK inhibitors. Bioorg Med Chem Lett. 2006 Jan 15;16(2):469-72.