Brocaeloid C

Details

• Internal ID: b61a2cb6-e9ad-4b43-8edf-f75a437ac084
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid amides > Acetamides > N-acetyl-2-arylethylamines
• IUPAC Name: N-[2-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]ethyl]acetamide
• SMILES (Canonical): CC(=O)NCCC1=C(NC2=CC=CC=C21)C(C)(C)C=C
• SMILES (Isomeric): CC(=O)NCCC1=C(NC2=CC=CC=C21)C(C)(C)C=C
• InChI: InChI=1S/C17H22N2O/c1-5-17(3,4)16-14(10-11-18-12(2)20)13-8-6-7-9-15(13)19-16/h5-9,19H,1,10-11H2,2-4H3,(H,18,20)
• InChI Key: QNYYNQFTMLZVMA-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₂N₂O
• Molecular Weight: 270.37 g/mol
• Exact Mass: 270.173213330 g/mol
• Topological Polar Surface Area (TPSA): 44.90 Ų
• XlogP: 3.60
• Atomic LogP (AlogP): 3.31
• H-Bond Acceptor: 1
• H-Bond Donor: 2
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9958	99.58%
Caco-2	+	0.5882	58.82%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.4423	44.23%
OATP2B1 inhibitior	-	0.8589	85.89%
OATP1B1 inhibitior	+	0.8090	80.90%
OATP1B3 inhibitior	+	0.9394	93.94%
MATE1 inhibitior	-	0.8094	80.94%
OCT2 inhibitior	-	0.5250	52.50%
BSEP inhibitior	-	0.5660	56.60%
P-glycoprotein inhibitior	-	0.8483	84.83%
P-glycoprotein substrate	+	0.5979	59.79%
CYP3A4 substrate	+	0.5868	58.68%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8216	82.16%
CYP3A4 inhibition	+	0.6522	65.22%
CYP2C9 inhibition	-	0.6725	67.25%
CYP2C19 inhibition	+	0.7457	74.57%
CYP2D6 inhibition	-	0.8546	85.46%
CYP1A2 inhibition	+	0.6727	67.27%
CYP2C8 inhibition	+	0.5401	54.01%
CYP inhibitory promiscuity	+	0.7927	79.27%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8600	86.00%
Carcinogenicity (trinary)	Non-required	0.6317	63.17%
Eye corrosion	-	0.9877	98.77%
Eye irritation	-	0.9628	96.28%
Skin irritation	-	0.7708	77.08%
Skin corrosion	-	0.9156	91.56%
Ames mutagenesis	+	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7265	72.65%
Micronuclear	-	0.5900	59.00%
Hepatotoxicity	-	0.5074	50.74%
skin sensitisation	-	0.8150	81.50%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.8667	86.67%
Mitochondrial toxicity	+	0.8625	86.25%
Nephrotoxicity	-	0.8161	81.61%
Acute Oral Toxicity (c)	III	0.5627	56.27%
Estrogen receptor binding	+	0.7636	76.36%
Androgen receptor binding	-	0.5220	52.20%
Thyroid receptor binding	+	0.7203	72.03%
Glucocorticoid receptor binding	-	0.5526	55.26%
Aromatase binding	+	0.6242	62.42%
PPAR gamma	+	0.7705	77.05%
Honey bee toxicity	-	0.9003	90.03%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	+	0.8853	88.53%

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	98.53%	91.11%
CHEMBL2581	P07339	Cathepsin D	97.98%	98.95%
CHEMBL255	P29275	Adenosine A2b receptor	96.17%	98.59%
CHEMBL3401	O75469	Pregnane X receptor	93.12%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.02%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.99%	95.56%
CHEMBL1937	Q92769	Histone deacetylase 2	87.41%	94.75%
CHEMBL5028	O14672	ADAM10	85.32%	97.50%
CHEMBL3310	Q96DB2	Histone deacetylase 11	84.27%	88.56%
CHEMBL240	Q12809	HERG	82.67%	89.76%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.74%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.69%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.67%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.38%	99.17%
CHEMBL1781	P11387	DNA topoisomerase I	81.06%	97.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.50%	100.00%

Plants that contains it

• Sequoia sempervirens

Cross-Links

• PubChem: 101906484
• LOTUS: LTS0068139
• wikiData: Q105304490