Details of the Drug

General Information of Drug (ID: DMWU17O)

Drug Name

(E,E)-1,7-Diphenyl-4,6-heptadien-3-one

Synonyms

Alnustone; 33457-62-4; Alnusone; CHEMBL461082; 1,7-diphenylhepta-4,6-dien-3-one; 1,7-Diphenyl-4,6-heptadien-3-one; HEP-DIENE-ONE DER FR ALPINA KATSUMANDAI; AC1NSVUW; 4,6-Heptadien-3-one, 1,7-diphenyl-; (E,E)-1,7-Diphenyl-4,6-heptadien-3-one; DAH-3-keto-4,6-dien; (4E,6E)-1,7-diphenylhepta-4,6-dien-3-one; DTXSID30415724; OWMJDOUOHDOUFG-FNCQTZNRSA-N; MolPort-028-600-133; ZINC1538308; NSC378841; BDBM50300191; AKOS030524791; NSC-378841; AK544086; Y0026; trans,trans-1,7-diphenyl-1,3-heptadien-5-one

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)

262.3

Logarithm of the Partition Coefficient (xlogp)

4.6

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

1

Chemical Identifiers

Formula: C19H18O
IUPAC Name: (4E,6E)-1,7-diphenylhepta-4,6-dien-3-one
Canonical SMILES: C1=CC=C(C=C1)CCC(=O)/C=C/C=C/C2=CC=CC=C2
InChI: InChI=1S/C19H18O/c20-19(16-15-18-11-5-2-6-12-18)14-8-7-13-17-9-3-1-4-10-17/h1-14H,15-16H2/b13-7+,14-8+
InChIKey: OWMJDOUOHDOUFG-FNCQTZNRSA-N

Cross-matching ID

PubChem CID: 5317598
CAS Number: 33457-62-4
TTD ID: D0IH6W

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	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Antiviral potential and molecular insight into neuraminidase inhibiting diarylheptanoids from Alpinia katsumadai. J Med Chem. 2010 Jan 28;53(2):778-86.