14-Ethylidene-1,10-diazatetracyclo[11.2.2.03,11.04,9]heptadeca-3(11),4,6,8-tetraen-12-one

Details

• Internal ID: ab01796d-c379-4ba0-9c6a-d7673d57860c
• Taxonomy: Organoheterocyclic compounds > Indoles and derivatives > Indoles > 3-alkylindoles
• IUPAC Name: 14-ethylidene-1,10-diazatetracyclo[11.2.2.03,11.04,9]heptadeca-3(11),4,6,8-tetraen-12-one
• InChI: InChI=1S/C17H18N2O/c1-2-11-9-19-8-7-12(11)17(20)16-14(10-19)13-5-3-4-6-15(13)18-16/h2-6,12,18H,7-10H2,1H3
• InChI Key: DBGBUYFOJXOYNY-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₈N₂O
• Molecular Weight: 266.34 g/mol
• Exact Mass: 266.141913202 g/mol
• Topological Polar Surface Area (TPSA): 36.10 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 3.13
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9955	99.55%
Caco-2	+	0.9326	93.26%
Blood Brain Barrier	+	0.9129	91.29%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.5984	59.84%
OATP2B1 inhibitior	-	0.8550	85.50%
OATP1B1 inhibitior	+	0.9101	91.01%
OATP1B3 inhibitior	+	0.9412	94.12%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	+	0.7000	70.00%
BSEP inhibitior	+	0.6453	64.53%
P-glycoprotein inhibitior	-	0.8063	80.63%
P-glycoprotein substrate	-	0.7089	70.89%
CYP3A4 substrate	+	0.5954	59.54%
CYP2C9 substrate	-	0.5949	59.49%
CYP2D6 substrate	-	0.6653	66.53%
CYP3A4 inhibition	-	0.8590	85.90%
CYP2C9 inhibition	-	0.7719	77.19%
CYP2C19 inhibition	-	0.8278	82.78%
CYP2D6 inhibition	+	0.6412	64.12%
CYP1A2 inhibition	-	0.5227	52.27%
CYP2C8 inhibition	-	0.8271	82.71%
CYP inhibitory promiscuity	+	0.6481	64.81%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.7146	71.46%
Eye corrosion	-	0.9895	98.95%
Eye irritation	-	0.9859	98.59%
Skin irritation	-	0.7170	71.70%
Skin corrosion	-	0.9151	91.51%
Ames mutagenesis	-	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7868	78.68%
Micronuclear	+	0.5300	53.00%
Hepatotoxicity	+	0.6284	62.84%
skin sensitisation	-	0.8511	85.11%
Respiratory toxicity	+	0.9222	92.22%
Reproductive toxicity	+	0.9222	92.22%
Mitochondrial toxicity	+	0.9250	92.50%
Nephrotoxicity	+	0.5812	58.12%
Acute Oral Toxicity (c)	II	0.5225	52.25%
Estrogen receptor binding	+	0.7740	77.40%
Androgen receptor binding	+	0.7126	71.26%
Thyroid receptor binding	-	0.5662	56.62%
Glucocorticoid receptor binding	+	0.6150	61.50%
Aromatase binding	-	0.5658	56.58%
PPAR gamma	+	0.6743	67.43%
Honey bee toxicity	-	0.9356	93.56%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.6700	67.00%
Fish aquatic toxicity	+	0.8761	87.61%

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	97.86%	95.56%
CHEMBL2581	P07339	Cathepsin D	96.35%	98.95%
CHEMBL3310	Q96DB2	Histone deacetylase 11	91.07%	88.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.70%	96.09%
CHEMBL3192	Q9BY41	Histone deacetylase 8	90.52%	93.99%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.30%	89.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.22%	91.11%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.54%	99.23%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.47%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.35%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.27%	97.25%
CHEMBL5103	Q969S8	Histone deacetylase 10	85.43%	90.08%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.00%	95.89%
CHEMBL2535	P11166	Glucose transporter	83.78%	98.75%
CHEMBL255	P29275	Adenosine A2b receptor	82.26%	98.59%
CHEMBL228	P31645	Serotonin transporter	81.45%	95.51%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	80.06%	93.40%

Plants that contains it

• Tabernaemontana divaricata

Cross-Links

• PubChem: 75607525
• LOTUS: LTS0030399
• wikiData: Q104888972