N-(6-chloro-7-ethenyl-7,10,10-trimethyl-9-oxo-6,10a-dihydro-5H-anthracen-1-yl)formamide

Details

• Internal ID: 15637e47-7559-49fd-b541-4c8d0092e667
• Taxonomy: Benzenoids > Anthracenes
• IUPAC Name: N-(6-chloro-7-ethenyl-7,10,10-trimethyl-9-oxo-6,10a-dihydro-5H-anthracen-1-yl)formamide
• InChI: InChI=1S/C20H22ClNO2/c1-5-20(4)10-12-14(9-16(20)21)19(2,3)13-7-6-8-15(22-11-23)17(13)18(12)24/h5-8,10-11,14,16H,1,9H2,2-4H3,(H,22,23)
• InChI Key: NYBCSTOXOBMCIZ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₂ClNO₂
• Molecular Weight: 343.80 g/mol
• Exact Mass: 343.1339066 g/mol
• Topological Polar Surface Area (TPSA): 46.20 Ų
• XlogP: 5.10
• Atomic LogP (AlogP): 4.47
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9971	99.71%
Caco-2	+	0.6586	65.86%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.7303	73.03%
OATP2B1 inhibitior	-	0.8545	85.45%
OATP1B1 inhibitior	+	0.8433	84.33%
OATP1B3 inhibitior	+	0.9413	94.13%
MATE1 inhibitior	-	0.7472	74.72%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.8944	89.44%
P-glycoprotein inhibitior	-	0.7212	72.12%
P-glycoprotein substrate	-	0.5313	53.13%
CYP3A4 substrate	+	0.6311	63.11%
CYP2C9 substrate	-	0.7861	78.61%
CYP2D6 substrate	-	0.8876	88.76%
CYP3A4 inhibition	+	0.6463	64.63%
CYP2C9 inhibition	+	0.7208	72.08%
CYP2C19 inhibition	+	0.8214	82.14%
CYP2D6 inhibition	-	0.7123	71.23%
CYP1A2 inhibition	+	0.6581	65.81%
CYP2C8 inhibition	+	0.5308	53.08%
CYP inhibitory promiscuity	+	0.9166	91.66%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7323	73.23%
Carcinogenicity (trinary)	Danger	0.4162	41.62%
Eye corrosion	-	0.9793	97.93%
Eye irritation	-	0.9791	97.91%
Skin irritation	-	0.7498	74.98%
Skin corrosion	-	0.9383	93.83%
Ames mutagenesis	+	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4499	44.99%
Micronuclear	+	0.5200	52.00%
Hepatotoxicity	+	0.7375	73.75%
skin sensitisation	-	0.7532	75.32%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	+	0.6556	65.56%
Mitochondrial toxicity	+	0.5625	56.25%
Nephrotoxicity	+	0.7982	79.82%
Acute Oral Toxicity (c)	III	0.6120	61.20%
Estrogen receptor binding	+	0.9162	91.62%
Androgen receptor binding	+	0.6554	65.54%
Thyroid receptor binding	+	0.7798	77.98%
Glucocorticoid receptor binding	+	0.7081	70.81%
Aromatase binding	+	0.7603	76.03%
PPAR gamma	+	0.8552	85.52%
Honey bee toxicity	-	0.6599	65.99%
Biodegradation	-	0.9500	95.00%
Crustacea aquatic toxicity	+	0.7000	70.00%
Fish aquatic toxicity	+	1.0000	100.00%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	97.38%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.91%	91.11%
CHEMBL2581	P07339	Cathepsin D	91.59%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.59%	94.45%
CHEMBL221	P23219	Cyclooxygenase-1	86.30%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.08%	96.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.95%	99.23%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.94%	97.09%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	85.12%	94.80%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	82.78%	93.03%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.34%	97.14%
CHEMBL240	Q12809	HERG	81.98%	89.76%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.79%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.40%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.27%	95.89%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 13820024
• LOTUS: LTS0270897
• wikiData: Q104180140