Details of the Drug

General Information of Drug (ID: DMA2DQT)

Drug Name

OROIDIN

Synonyms

Oroidin; UNII-PF75E92XKM; PF75E92XKM; CHEMBL397591; CHEBI:70037; 34649-22-4; Oroidine; oroidin base; AC1O3Q2I; MLS001250229; SCHEMBL12597862; BDBM50220547; SMR001216083; Oroidin - CASMI2016 Category 1 - Challenge 2; N-[(E)-3-(2-amino-1H-imidazol-5-yl)prop-2-enyl]-4,5-dibromo-1H-pyrrole-2-carboxamide; N-(3-(2-Amino-1H-imidazole-5-yl)allyl)-4,5-dibromo-1H-pyrrole-2-carboxamide; 4,5-Dibromo-1H-pyrrole-2-carboxylic acid [3-(2-amino-1H-imidazol-4-yl)-allyl]-amide; 1H-Pyrrole-2-carboxamide, N-[(2E)-3-(2-amino-1H-imidazol-5-yl)-2-

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)

389.05

Logarithm of the Partition Coefficient (xlogp)

2

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

4

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C11H11Br2N5O
IUPAC Name: N-[(E)-3-(2-amino-1H-imidazol-5-yl)prop-2-enyl]-4,5-dibromo-1H-pyrrole-2-carboxamide
Canonical SMILES: C1=C(NC(=C1Br)Br)C(=O)NC/C=C/C2=CN=C(N2)N
InChI: InChI=1S/C11H11Br2N5O/c12-7-4-8(18-9(7)13)10(19)15-3-1-2-6-5-16-11(14)17-6/h1-2,4-5,18H,3H2,(H,15,19)(H3,14,16,17)/b2-1+
InChIKey: QKJAXHBFQSBDAR-OWOJBTEDSA-N

Cross-matching ID

PubChem CID: 6312649
ChEBI ID: CHEBI:70037
CAS Number: 34649-22-4
TTD ID: D08BMM

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
ERK activator kinase 1 (MEK1)	TTIDAPM	MP2K1_HUMAN	Inhibitor	[2]
Plasmodium Enoyl-ACP reductase (Malaria fabI)	TTNX2CS	Q965D5_PLAFA	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
ERK activator kinase 1 (MEK1)	DTT	MAP2K1	6.84E-01	0.03	0.2

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

1	Marine natural products from the Turkish sponge Agelas oroides that inhibit the enoyl reductases from Plasmodium falciparum, Mycobacterium tubercul... Bioorg Med Chem. 2007 Nov 1;15(21):6834-45.
2	Aldisine alkaloids from the Philippine sponge Stylissa massa are potent inhibitors of mitogen-activated protein kinase kinase-1 (MEK-1). J Med Chem. 2002 Jan 17;45(2):529-32.