1,3-Bis(1,8-naphthyridin-2-yl)propan-2-one

Details

• Internal ID: 76eef96d-a021-4704-9576-492bf51fc609
• Taxonomy: Organoheterocyclic compounds > Diazanaphthalenes > Naphthyridines
• IUPAC Name: 1,3-bis(1,8-naphthyridin-2-yl)propan-2-one
• SMILES (Canonical): C1=CC2=C(N=C1)N=C(C=C2)CC(=O)CC3=NC4=C(C=CC=N4)C=C3
• SMILES (Isomeric): C1=CC2=C(N=C1)N=C(C=C2)CC(=O)CC3=NC4=C(C=CC=N4)C=C3
• InChI: InChI=1S/C19H14N4O/c24-17(11-15-7-5-13-3-1-9-20-18(13)22-15)12-16-8-6-14-4-2-10-21-19(14)23-16/h1-10H,11-12H2
• InChI Key: SQFSDTIBVCRXJP-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₁₄N₄O
• Molecular Weight: 314.30 g/mol
• Exact Mass: 314.11676108 g/mol
• Topological Polar Surface Area (TPSA): 68.60 Ų
• XlogP: 2.30

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	90.09%	93.10%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.91%	96.09%
CHEMBL230	P35354	Cyclooxygenase-2	87.46%	89.63%
CHEMBL3401	O75469	Pregnane X receptor	84.37%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.86%	86.33%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	80.89%	96.67%
CHEMBL2581	P07339	Cathepsin D	80.58%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.53%	99.17%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.03%	94.00%

Plants that contains it

• Valeriana officinalis

Cross-Links

• PubChem: 129664870
• LOTUS: LTS0125707
• wikiData: Q105257856