Dictyoquinazol C

Details

• Internal ID: e03e33a7-b101-4c09-a9b9-44db217c6a48
• Taxonomy: Organoheterocyclic compounds > Diazanaphthalenes > Benzodiazines > Quinazolines
• IUPAC Name: 3-[2-(hydroxymethyl)-4-methoxyphenyl]-6-methoxy-4-oxo-2H-quinazoline-1-carbaldehyde
• InChI: InChI=1S/C18H18N2O5/c1-24-13-3-5-16(12(7-13)9-21)20-10-19(11-22)17-6-4-14(25-2)8-15(17)18(20)23/h3-8,11,21H,9-10H2,1-2H3
• InChI Key: RFAIUXGESYTSKG-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₁₈N₂O₅
• Molecular Weight: 342.30 g/mol
• Exact Mass: 342.12157168 g/mol
• Topological Polar Surface Area (TPSA): 79.30 Ų
• XlogP: 1.20
• Atomic LogP (AlogP): 1.78
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 5

Synonyms

• 3-[2-(hydroxymethyl)-4-methoxyphenyl]-6-methoxy-4-oxo-2H-quinazoline-1-carbaldehyde
• DICTYOQUINAZOLE C
• CHEMBL465508
• CHEBI:166519
• 1-Formyl-2,3-dihydro-3-(2-hydroxymethyl-4-methoxyphenyl)-6-methoxy-4(1H)-quinazolinone
• 3-[2-(hydroxymethyl)-4-methoxyphenyl]-6-methoxy-4-oxo-1,2,3,4-tetrahydroquinazoline-1-carbaldehyde

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8964	89.64%
Caco-2	+	0.8362	83.62%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.7378	73.78%
OATP2B1 inhibitior	-	0.8539	85.39%
OATP1B1 inhibitior	+	0.9003	90.03%
OATP1B3 inhibitior	+	0.9428	94.28%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.8491	84.91%
P-glycoprotein inhibitior	+	0.5783	57.83%
P-glycoprotein substrate	-	0.7728	77.28%
CYP3A4 substrate	+	0.5542	55.42%
CYP2C9 substrate	-	0.6133	61.33%
CYP2D6 substrate	-	0.8073	80.73%
CYP3A4 inhibition	+	0.7201	72.01%
CYP2C9 inhibition	+	0.6100	61.00%
CYP2C19 inhibition	-	0.6127	61.27%
CYP2D6 inhibition	-	0.8714	87.14%
CYP1A2 inhibition	-	0.9271	92.71%
CYP2C8 inhibition	-	0.8664	86.64%
CYP inhibitory promiscuity	+	0.6220	62.20%
UGT catelyzed	-	0.7000	70.00%
Carcinogenicity (binary)	-	0.8500	85.00%
Carcinogenicity (trinary)	Non-required	0.6055	60.55%
Eye corrosion	-	0.9879	98.79%
Eye irritation	-	0.6548	65.48%
Skin irritation	-	0.8056	80.56%
Skin corrosion	-	0.9554	95.54%
Ames mutagenesis	+	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6115	61.15%
Micronuclear	+	0.9200	92.00%
Hepatotoxicity	-	0.5417	54.17%
skin sensitisation	-	0.9083	90.83%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.6778	67.78%
Mitochondrial toxicity	+	0.6875	68.75%
Nephrotoxicity	+	0.5223	52.23%
Acute Oral Toxicity (c)	III	0.7579	75.79%
Estrogen receptor binding	+	0.9428	94.28%
Androgen receptor binding	+	0.7206	72.06%
Thyroid receptor binding	+	0.5618	56.18%
Glucocorticoid receptor binding	+	0.8532	85.32%
Aromatase binding	+	0.7428	74.28%
PPAR gamma	+	0.6599	65.99%
Honey bee toxicity	-	0.9486	94.86%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.6900	69.00%
Fish aquatic toxicity	+	0.7633	76.33%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.61%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.57%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.98%	95.56%
CHEMBL4208	P20618	Proteasome component C5	94.06%	90.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.81%	86.33%
CHEMBL2581	P07339	Cathepsin D	92.06%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.01%	99.17%
CHEMBL3492	P49721	Proteasome Macropain subunit	86.49%	90.24%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.14%	95.89%
CHEMBL226	P30542	Adenosine A1 receptor	83.55%	95.93%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	82.73%	93.40%
CHEMBL3192	Q9BY41	Histone deacetylase 8	80.78%	93.99%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.20%	92.62%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11099949
• LOTUS: LTS0264594
• wikiData: Q77517099