2-[(E,4S)-2,4,6-trimethylhept-1-enyl]-3H-quinazolin-4-one

Details

• Internal ID: 47978a31-bf71-4c65-9fb5-4efe8fc2a38b
• Taxonomy: Organoheterocyclic compounds > Diazanaphthalenes > Benzodiazines > Quinazolines
• IUPAC Name: 2-[(E,4S)-2,4,6-trimethylhept-1-enyl]-3H-quinazolin-4-one
• InChI: InChI=1S/C18H24N2O/c1-12(2)9-13(3)10-14(4)11-17-19-16-8-6-5-7-15(16)18(21)20-17/h5-8,11-13H,9-10H2,1-4H3,(H,19,20,21)/b14-11+/t13-/m0/s1
• InChI Key: KKBSGIMIHOQYIB-UQRISPGASA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₄N₂O
• Molecular Weight: 284.40 g/mol
• Exact Mass: 284.188863393 g/mol
• Topological Polar Surface Area (TPSA): 41.50 Ų
• XlogP: 4.70
• Atomic LogP (AlogP): 4.40
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9969	99.69%
Caco-2	+	0.6287	62.87%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.5698	56.98%
OATP2B1 inhibitior	-	0.8576	85.76%
OATP1B1 inhibitior	+	0.9228	92.28%
OATP1B3 inhibitior	+	0.9446	94.46%
MATE1 inhibitior	-	0.7400	74.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.9491	94.91%
P-glycoprotein inhibitior	-	0.7473	74.73%
P-glycoprotein substrate	-	0.7043	70.43%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	0.7559	75.59%
CYP2D6 substrate	-	0.8810	88.10%
CYP3A4 inhibition	-	0.9185	91.85%
CYP2C9 inhibition	+	0.6538	65.38%
CYP2C19 inhibition	-	0.5713	57.13%
CYP2D6 inhibition	-	0.8505	85.05%
CYP1A2 inhibition	+	0.8538	85.38%
CYP2C8 inhibition	-	0.8147	81.47%
CYP inhibitory promiscuity	+	0.7064	70.64%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9023	90.23%
Carcinogenicity (trinary)	Non-required	0.5660	56.60%
Eye corrosion	-	0.9860	98.60%
Eye irritation	-	0.6163	61.63%
Skin irritation	-	0.8432	84.32%
Skin corrosion	-	0.9440	94.40%
Ames mutagenesis	-	0.5154	51.54%
Human Ether-a-go-go-Related Gene inhibition	+	0.6563	65.63%
Micronuclear	+	0.6200	62.00%
Hepatotoxicity	+	0.7783	77.83%
skin sensitisation	-	0.7881	78.81%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	+	0.7111	71.11%
Mitochondrial toxicity	+	0.6875	68.75%
Nephrotoxicity	-	0.5954	59.54%
Acute Oral Toxicity (c)	III	0.6165	61.65%
Estrogen receptor binding	-	0.4842	48.42%
Androgen receptor binding	+	0.5605	56.05%
Thyroid receptor binding	+	0.7406	74.06%
Glucocorticoid receptor binding	+	0.8513	85.13%
Aromatase binding	+	0.7525	75.25%
PPAR gamma	+	0.6405	64.05%
Honey bee toxicity	-	0.9266	92.66%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	+	0.8642	86.42%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.03%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.17%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.67%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.90%	91.11%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	91.72%	99.23%
CHEMBL3401	O75469	Pregnane X receptor	90.45%	94.73%
CHEMBL1937	Q92769	Histone deacetylase 2	90.19%	94.75%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.81%	96.09%
CHEMBL262	P49841	Glycogen synthase kinase-3 beta	84.42%	95.72%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.45%	86.33%
CHEMBL255	P29275	Adenosine A2b receptor	82.08%	98.59%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.46%	93.56%
CHEMBL5103	Q969S8	Histone deacetylase 10	80.31%	90.08%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163190337
• LOTUS: LTS0052550
• wikiData: Q105142105