Details of the Drug

General Information of Drug (ID: DM4HRXI)

Drug Name

A-78773

Synonyms

141579-67-1; A 78773; CHEMBL59598; N-Hydroxy-N-(4-(5-(4-fluorophenoxy)-2-furyl)-3-butyn-2-yl)urea; N-(3-(5-(4-Fluorophenoxy)-2-furanyl)-1-methyl-2-propynyl)-N-hydroxyurea; 1-{4-[5-(4-fluorophenoxy)furan-2-yl]but-3-yn-2-yl}-1-hydroxyurea; 1-[4-[5-(4-fluorophenoxy)furan-2-yl]but-3-yn-2-yl]-1-hydroxyurea; Urea,N-[3-[5-(4-fluorophenoxy)-2-furanyl]-1-methyl-2-propyn-1-yl]-N-hydroxy-; CCRIS 8531

Indication

Disease Entry	ICD 11	Status	REF
Asthma	CA23	Terminated	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

304.27

Logarithm of the Partition Coefficient (xlogp)

2

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C15H13FN2O4
IUPAC Name: 1-[4-[5-(4-fluorophenoxy)furan-2-yl]but-3-yn-2-yl]-1-hydroxyurea
Canonical SMILES: CC(C#CC1=CC=C(O1)OC2=CC=C(C=C2)F)N(C(=O)N)O
InChI: InChI=1S/C15H13FN2O4/c1-10(18(20)15(17)19)2-5-12-8-9-14(21-12)22-13-6-3-11(16)4-7-13/h3-4,6-10,20H,1H3,(H2,17,19)
InChIKey: OLZHFFKRBCZHHT-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 71460
CAS Number: 141579-67-1
TTD ID: D0X9KE

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Arachidonate 5-lipoxygenase (5-LOX)	TT2J34L	LOX5_HUMAN	Inhibitor	[2]

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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

Asthma

ICD Disease Classification

CA23

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Arachidonate 5-lipoxygenase (5-LOX)	DTT	ALOX5	4.15E-01	-0.06	-0.15

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

1	Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800003598)
2	(+/-)-trans-2-[3-methoxy-4-(4-chlorophenylthioethoxy)-5-(N-methyl-N- hydroxyureidyl)methylphenyl]-5-(3,4, 5-trimethoxyphenyl)tetrahydrofuran (CMI-3... J Med Chem. 1998 May 21;41(11):1970-9.