18-Ethylidene-2-methylidene-4,14-diazapentacyclo[12.3.1.03,11.05,10.011,16]octadeca-3,5,7,9-tetraene

Details

• Internal ID: bd56963c-c52e-4f8e-9ea6-964c5c0c5e1b
• Taxonomy: Organoheterocyclic compounds > Indoles and derivatives > Indoles > 3-alkylindoles
• IUPAC Name: 18-ethylidene-2-methylidene-4,14-diazapentacyclo[12.3.1.03,11.05,10.011,16]octadeca-3,5,7,9-tetraene
• SMILES (Canonical): CC=C1C2CC3CN1CCC34C5=CC=CC=C5N=C4C2=C
• SMILES (Isomeric): CC=C1C2CC3CN1CCC34C5=CC=CC=C5N=C4C2=C
• InChI: InChI=1S/C19H20N2/c1-3-17-14-10-13-11-21(17)9-8-19(13)15-6-4-5-7-16(15)20-18(19)12(14)2/h3-7,13-14H,2,8-11H2,1H3
• InChI Key: RFJDTFHDUVLZOH-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₀N₂
• Molecular Weight: 276.40 g/mol
• Exact Mass: 276.162648646 g/mol
• Topological Polar Surface Area (TPSA): 15.60 Ų
• XlogP: 3.10
• Atomic LogP (AlogP): 3.83
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9266	92.66%
Caco-2	+	0.8366	83.66%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.4606	46.06%
OATP2B1 inhibitior	-	0.8571	85.71%
OATP1B1 inhibitior	+	0.9076	90.76%
OATP1B3 inhibitior	+	0.9427	94.27%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	+	0.6500	65.00%
BSEP inhibitior	+	0.7925	79.25%
P-glycoprotein inhibitior	-	0.6902	69.02%
P-glycoprotein substrate	+	0.5656	56.56%
CYP3A4 substrate	+	0.6396	63.96%
CYP2C9 substrate	-	0.6173	61.73%
CYP2D6 substrate	+	0.3518	35.18%
CYP3A4 inhibition	+	0.5231	52.31%
CYP2C9 inhibition	-	0.8186	81.86%
CYP2C19 inhibition	-	0.7479	74.79%
CYP2D6 inhibition	+	0.6451	64.51%
CYP1A2 inhibition	-	0.6221	62.21%
CYP2C8 inhibition	-	0.6849	68.49%
CYP inhibitory promiscuity	+	0.7209	72.09%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.6667	66.67%
Eye corrosion	-	0.9688	96.88%
Eye irritation	-	0.9453	94.53%
Skin irritation	-	0.6879	68.79%
Skin corrosion	-	0.8037	80.37%
Ames mutagenesis	-	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7527	75.27%
Micronuclear	-	0.5700	57.00%
Hepatotoxicity	+	0.6541	65.41%
skin sensitisation	-	0.7653	76.53%
Respiratory toxicity	+	0.8000	80.00%
Reproductive toxicity	+	0.7333	73.33%
Mitochondrial toxicity	+	0.8750	87.50%
Nephrotoxicity	+	0.6519	65.19%
Acute Oral Toxicity (c)	III	0.5991	59.91%
Estrogen receptor binding	+	0.5624	56.24%
Androgen receptor binding	+	0.6724	67.24%
Thyroid receptor binding	+	0.6588	65.88%
Glucocorticoid receptor binding	-	0.5931	59.31%
Aromatase binding	-	0.6247	62.47%
PPAR gamma	+	0.6712	67.12%
Honey bee toxicity	-	0.8031	80.31%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.7700	77.00%
Fish aquatic toxicity	+	0.9603	96.03%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.97%	96.09%
CHEMBL238	Q01959	Dopamine transporter	90.70%	95.88%
CHEMBL5805	Q9NR97	Toll-like receptor 8	90.33%	96.25%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	89.67%	93.40%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	89.43%	82.69%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.33%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.46%	95.56%
CHEMBL240	Q12809	HERG	86.93%	89.76%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	86.33%	94.62%
CHEMBL2581	P07339	Cathepsin D	86.19%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	85.16%	90.17%
CHEMBL3902	P09211	Glutathione S-transferase Pi	84.10%	93.81%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.47%	95.89%

Plants that contains it

• Kopsia arborea

Cross-Links

• PubChem: 163001011
• LOTUS: LTS0216751
• wikiData: Q105235437