Details of the Drug

General Information of Drug (ID: DMUY75A)

Drug Name

2-(1H-pyrrol-1-ylcarbonyl)benzene-1,3,5-triol

Synonyms

2-(1H-pyrrol-1-ylcarbonyl)benzene-1,3,5-triol; 1-(2,4,6-trihydroxybenzoyl)pyrrole; 288839-58-7; 3eko; CHEMBL513225; DB08443; 2-(1-Pyrrolylcarbonyl)benzene-1,3,5-triol; 2-(pyrrole-1-carbonyl)benzene-1,3,5-triol

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)

219.19

Logarithm of the Partition Coefficient (xlogp)

1.7

Rotatable Bond Count (rotbonds)

1

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C11H9NO4
IUPAC Name: pyrrol-1-yl-(2,4,6-trihydroxyphenyl)methanone
Canonical SMILES: C1=CN(C=C1)C(=O)C2=C(C=C(C=C2O)O)O
InChI: InChI=1S/C11H9NO4/c13-7-5-8(14)10(9(15)6-7)11(16)12-3-1-2-4-12/h1-6,13-15H
InChIKey: RYGSNHBTZDYVSS-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 11160307
DrugBank ID: DB08443
TTD ID: D0K4RN

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Heat shock protein 90 alpha (HSP90A)	TT78R5H	HS90A_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
Heat shock protein 90 alpha (HSP90A)	DTT	HSP90AA1	3.96E-01	0.18	0.48

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

1	The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42.