Brocaeloid A

Details

• Internal ID: 6ff52335-9c76-483c-a57e-0599fefc058e
• Taxonomy: Organoheterocyclic compounds > Quinolines and derivatives > Quinolones and derivatives > Hydroquinolones
• IUPAC Name: N-[[(2S,3R)-2-(2-methylbut-3-en-2-yl)-4-oxo-2,3-dihydro-1H-quinolin-3-yl]methyl]acetamide
• InChI: InChI=1S/C17H22N2O2/c1-5-17(3,4)16-13(10-18-11(2)20)15(21)12-8-6-7-9-14(12)19-16/h5-9,13,16,19H,1,10H2,2-4H3,(H,18,20)/t13-,16-/m0/s1
• InChI Key: OWAFRMWUUTWJDD-BBRMVZONSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₂N₂O₂
• Molecular Weight: 286.37 g/mol
• Exact Mass: 286.168127949 g/mol
• Topological Polar Surface Area (TPSA): 58.20 Ų
• XlogP: 3.30
• Atomic LogP (AlogP): 2.63
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 4

Synonyms

• N-[[(2S,3R)-2-(2-methylbut-3-en-2-yl)-4-oxo-2,3-dihydro-1H-quinolin-3-yl]methyl]acetamide
• N-(((2S,3R)-2-(2-methylbut-3-en-2-yl)-4-oxo-2,3-dihydro-1H-quinolin-3-yl)methyl)acetamide
• RefChem:121474
• CHEBI:205348

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9831	98.31%
Caco-2	+	0.6051	60.51%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.6863	68.63%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9083	90.83%
OATP1B3 inhibitior	+	0.9382	93.82%
MATE1 inhibitior	-	0.7872	78.72%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.5791	57.91%
P-glycoprotein inhibitior	-	0.9142	91.42%
P-glycoprotein substrate	-	0.6159	61.59%
CYP3A4 substrate	+	0.5539	55.39%
CYP2C9 substrate	+	0.6070	60.70%
CYP2D6 substrate	-	0.8462	84.62%
CYP3A4 inhibition	+	0.6430	64.30%
CYP2C9 inhibition	-	0.5060	50.60%
CYP2C19 inhibition	+	0.5572	55.72%
CYP2D6 inhibition	-	0.8295	82.95%
CYP1A2 inhibition	-	0.5206	52.06%
CYP2C8 inhibition	-	0.7286	72.86%
CYP inhibitory promiscuity	+	0.7025	70.25%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8500	85.00%
Carcinogenicity (trinary)	Non-required	0.5843	58.43%
Eye corrosion	-	0.9868	98.68%
Eye irritation	-	0.9895	98.95%
Skin irritation	-	0.8035	80.35%
Skin corrosion	-	0.9321	93.21%
Ames mutagenesis	-	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3988	39.88%
Micronuclear	+	0.7100	71.00%
Hepatotoxicity	+	0.6625	66.25%
skin sensitisation	-	0.8154	81.54%
Respiratory toxicity	+	0.7333	73.33%
Reproductive toxicity	+	0.7778	77.78%
Mitochondrial toxicity	+	0.9125	91.25%
Nephrotoxicity	+	0.6330	63.30%
Acute Oral Toxicity (c)	III	0.5753	57.53%
Estrogen receptor binding	+	0.5313	53.13%
Androgen receptor binding	+	0.5376	53.76%
Thyroid receptor binding	-	0.5538	55.38%
Glucocorticoid receptor binding	-	0.7463	74.63%
Aromatase binding	+	0.5187	51.87%
PPAR gamma	+	0.5833	58.33%
Honey bee toxicity	-	0.9371	93.71%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5600	56.00%
Fish aquatic toxicity	+	0.8634	86.34%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.93%	98.95%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	95.50%	89.34%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.96%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.67%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.29%	99.23%
CHEMBL3401	O75469	Pregnane X receptor	87.82%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.21%	89.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.34%	96.09%
CHEMBL2095226	P05556	Integrin alpha-5/beta-1	86.19%	96.39%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	85.44%	94.62%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.92%	85.14%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.59%	99.17%
CHEMBL5028	O14672	ADAM10	81.09%	97.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 101906482
• LOTUS: LTS0120518
• wikiData: Q105029626