Details of the Drug

General Information of Drug (ID: DMZNUAD)

Drug Name

Go-Y022

Synonyms

Go-Y022; CHEMBL128729; 1,5-Bis(4-hydroxy-3-methoxyphenyl)penta-1,4-dien-3-one; (1E,4E)-1,5-bis(4-hydroxy-3-methoxyphenyl)penta-1,4-dien-3-one; Hylin; AC1O6FK4; 1,5-Bis(4-hydroxy-3-methoxyphenyl)-1,4-pentadien-3-one; SCHEMBL1493282; ZINC6483730; BDBM50067028; 1,5-Bis-(4-hydroxy-3-methoxy-phenyl)-penta-1,4-dien-3-one; 1,5-bis-(4-hydroxy-3-methoxyphenyl)-penta-1,4-dien-3-one; (1E,4E)-1,5-bis(4-hydroxy-3-methoxy-phenyl)penta-1,4-dien-3-one

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)

326.3

Topological Polar Surface Area (xlogp)

3.3

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C19H18O5
IUPAC Name: (1E,4E)-1,5-bis(4-hydroxy-3-methoxyphenyl)penta-1,4-dien-3-one
Canonical SMILES: COC1=C(C=CC(=C1)/C=C/C(=O)/C=C/C2=CC(=C(C=C2)O)OC)O
InChI: InChI=1S/C19H18O5/c1-23-18-11-13(5-9-16(18)21)3-7-15(20)8-4-14-6-10-17(22)19(12-14)24-2/h3-12,21-22H,1-2H3/b7-3+,8-4+
InChIKey: ISIMGBQRFXXNON-FCXRPNKRSA-N

Cross-matching ID

PubChem CID: 6474893
CAS Number: 131359-25-6
TTD ID: D0IO0I

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Debrisoquine 4-hydroxylase (CYP2D6)	TTVG215	CP2D6_HUMAN	Inhibitor	[1]

------------------------------------------------------------------------------------

Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Structure-activity relationships for the inhibition of recombinant human cytochromes P450 by curcumin analogues. Eur J Med Chem. 2008 Aug;43(8):1621-31.
2	A study of the effects of large doses of glutethimide that were used for self-poisoning during pregnancy on human fetuses. Toxicol Ind Health. 2008 Feb-Mar;24(1-2):69-78.
3	Candidate selection and preclinical evaluation of N-tert-butyl isoquine (GSK369796), an affordable and effective 4-aminoquinoline antimalarial for ... J Med Chem. 2009 Mar 12;52(5):1408-15.
4	Arylacetamide kappa opioid receptor agonists with reduced cytochrome P450 2D6 inhibitory activity. Bioorg Med Chem Lett. 2005 May 16;15(10):2647-52.
5	Novel substituted pyridinyl imidazoles as potent anticytokine agents with low activity against hepatic cytochrome P450 enzymes. J Med Chem. 2003 Jul 17;46(15):3230-44.
6	Spirocyclic delta opioid receptor agonists for the treatment of pain: discovery of N,N-diethyl-3-hydroxy-4-(spiro[chromene-2,4'-piperidine]-4-yl) b... J Med Chem. 2009 Sep 24;52(18):5685-702.
7	Role of hydrophobic substituents on the terminal nitrogen of histamine in receptor binding and agonist activity: development of an orally active hi... J Med Chem. 2010 May 13;53(9):3840-4.
8	New insights into the SAR and binding modes of bis(hydroxyphenyl)thiophenes and -benzenes: influence of additional substituents on 17beta-hydroxyst... J Med Chem. 2009 Nov 12;52(21):6724-43.
9	Imidazole derivatives as new potent and selective 20-HETE synthase inhibitors. Bioorg Med Chem Lett. 2004 Jan 19;14(2):333-6.