Details of the Drug

General Information of Drug (ID: DM5GMOJ)

Drug Name

NEORAUTENOL

Synonyms

Neorautenol; CHEMBL1098728; BDBM50317432

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

322.4

Topological Polar Surface Area (xlogp)

3.6

Rotatable Bond Count (rotbonds)

0

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C20H18O4
IUPAC Name: (2R,10R)-17,17-dimethyl-3,12,16-trioxapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),4(9),5,7,14,18,20-heptaen-6-ol
Canonical SMILES: CC1(C=CC2=CC3=C(C=C2O1)OC[C@@H]4[C@H]3OC5=C4C=CC(=C5)O)C
InChI: InChI=1S/C20H18O4/c1-20(2)6-5-11-7-14-17(9-16(11)24-20)22-10-15-13-4-3-12(21)8-18(13)23-19(14)15/h3-9,15,19,21H,10H2,1-2H3/t15-,19-/m0/s1
InChIKey: OGFFMQWYZCTXCM-KXBFYZLASA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Influenza Neuraminidase (Influ NA)	TT50QJ3	NRAM_I33A0	Inhibitor	[2]
PTPN1 messenger RNA (PTPN1 mRNA)	TTELIN2	PTN1_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
PTPN1 messenger RNA (PTPN1 mRNA)	DTT	PTPN1	9.44E-01	7.21E-03	0.08

Molecular Expression Atlas (MEA)

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References

1	Cytotoxic and PTP1B inhibitory activities from Erythrina abyssinica. Bioorg Med Chem Lett. 2009 Dec 1;19(23):6745-9.
2	Prenylated pterocarpans as bacterial neuraminidase inhibitors. Bioorg Med Chem. 2010 May 1;18(9):3335-44.
3	Current and future antiviral therapy of severe seasonal and avian influenza. Antiviral Res. 2008 Apr;78(1):91-102.
4	Developing new antiviral agents for influenza treatment: what does the future hold Clin Infect Dis. 2009 Jan 1;48 Suppl 1:S3-13.
5	How many drug targets are there Nat Rev Drug Discov. 2006 Dec;5(12):993-6.
6	Inhibition of neuraminidase inhibitor-resistant influenza virus by DAS181, a novel sialidase fusion protein. PLoS One. 2009 Nov 6;4(11):e7838.
7	US patent application no. 2010,0081,713, Compositions and methods for treating viral infections.
8	CN patent application no. 104447481, Benzoic acid thiourea anti-influenza virus compounds as well as preparation method and use thereof.
9	Periodinates: a new class of protein tyrosine phosphatase inhibitors. Bioorg Med Chem Lett. 1999 Feb 8;9(3):353-6.
10	Evans Blue and other dyes as protein tyrosine phosphatase inhibitors. Bioorg Med Chem Lett. 2004 Apr 19;14(8):1923-6.
11	Clinical pipeline report, company report or official report of ISIS Pharmaceuticals (2009).
12	Clinical pipeline report, company report or official report of ISIS Pharmaceuticals.
13	2-O-carboxymethylpyrogallol derivatives as PTP1B inhibitors with antihyperglycemic activity. Bioorg Med Chem Lett. 2007 Oct 1;17(19):5357-60.