Details of the Drug

General Information of Drug (ID: DMPF5OX)

Drug Name

3PO

Synonyms

18550-98-6; 3-(3-pyridinyl)-1-(4-pyridinyl)-2-propen-1-one; (E)-3PO; 13309-08-5; CHEMBL3105848; (E)-3-pyridin-3-yl-1-pyridin-4-ylprop-2-en-1-one; (E)-3-(Pyridin-3-yl)-1-(pyridin-4-yl)prop-2-en-1-one; SCHEMBL196639; 3-PO; (E)-3PO;3PO; CHEBI:144367; BCP34641; ZINC3997313; BDBM50445948; s7639; 3PO, >=98% (HPLC); AKOS025142053; CCG-266648; CS-5491; SB17190; NCGC00386709-03; AS-55969; HY-19824; AB00079158-01; SR-01000203323; SR-01000203323-1; 2-Propen-1-one, 3-(3-pyridinyl)-1-(4-pyridinyl)-; 3-(pyridin-3-yl)-1-(pyridin-4-yl)prop-2-en-1-one; (2E)-3-(3-pyridinyl)-1-(4-pyridinyl)-2-propen-1-one; (E)-3-pyridin-3-yl-1-pyridin-4-ylprop-2-en-1-one (3PO); (2E)-3-(PYRIDIN-3-YL)-1-(PYRIDIN-4-YL)PROP-2-EN-1-ONE

Indication

Disease Entry	ICD 11	Status	REF
Pulmonary fibrosis	CB03.4	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

210.23

Logarithm of the Partition Coefficient (xlogp)

1.6

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C13H10N2O
IUPAC Name: (E)-3-pyridin-3-yl-1-pyridin-4-ylprop-2-en-1-one
Canonical SMILES: C1=CC(=CN=C1)/C=C/C(=O)C2=CC=NC=C2
InChI: InChI=1S/C13H10N2O/c16-13(12-5-8-14-9-6-12)4-3-11-2-1-7-15-10-11/h1-10H/b4-3+
InChIKey: UOWGYMNWMDNSTL-ONEGZZNKSA-N

Cross-matching ID

PubChem CID: 5720233
ChEBI ID: CHEBI:144367
TTD ID: D4RMB0

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Renal carcinoma antigen NY-REN-56 (PFKFB3)	TTTHMQJ	F263_HUMAN	Antagonist	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	PI3K-Akt-mTOR/PFKFB3 pathway mediated lung fibroblast aerobic glycolysis and collagen synthesis in lipopolysaccharide-induced pulmonary fibrosis. Lab Invest. 2020 Jun;100(6):801-811.
2	CPEB4 Increases Expression of PFKFB3 to Induce Glycolysis and Activate Mouse and Human Hepatic Stellate Cells, Promoting Liver Fibrosis. Gastroenterology. 2020 Jul;159(1):273-288.