Details of the Drug

General Information of Drug (ID: DMCHTI0)

Drug Name

4-(2-nitroprop-1-enyl)benzene-1,2-diol

Synonyms

4-(2-nitroprop-1-enyl)benzene-1,2-diol; 13662-96-9; 1,2-Benzenediol, 4-(2-nitro-1-propenyl)-; AC1MMGH2; Oprea1_551147; CTK0F3796; DTXSID20390758; AKOS017269192

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)

195.17

Logarithm of the Partition Coefficient (xlogp)

1.8

Rotatable Bond Count (rotbonds)

1

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C9H9NO4
IUPAC Name: 4-(2-nitroprop-1-enyl)benzene-1,2-diol
Canonical SMILES: CC(=CC1=CC(=C(C=C1)O)O)[N+](=O)[O-]
InChI: InChI=1S/C9H9NO4/c1-6(10(13)14)4-7-2-3-8(11)9(12)5-7/h2-5,11-12H,1H3
InChIKey: CBBBJLQAIWVLBM-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 3260632
CAS Number: 13662-96-9
TTD ID: D0K2YY

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)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

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)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

1	Protein-tyrosine kinase inhibition: mechanism-based discovery of antitumor agents. J Nat Prod. 1992 Nov;55(11):1529-60.