14-Ethyl-14-(2-hydroxyethyl)-16-oxa-8,10-diazatetracyclo[8.6.2.01,9.02,7]octadeca-2,4,6-trien-15-one

Details

• Internal ID: 27f8e06e-90a3-4727-a93d-f5766ce3daa7
• Taxonomy: Organoheterocyclic compounds > Indoles and derivatives > Pyrroloindoles
• IUPAC Name: 14-ethyl-14-(2-hydroxyethyl)-16-oxa-8,10-diazatetracyclo[8.6.2.01,9.02,7]octadeca-2,4,6-trien-15-one
• InChI: InChI=1S/C19H26N2O3/c1-2-18(10-13-22)8-5-11-21-12-9-19(24-17(18)23)14-6-3-4-7-15(14)20-16(19)21/h3-4,6-7,16,20,22H,2,5,8-13H2,1H3
• InChI Key: YUJDTDZQHUVFKA-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₆N₂O₃
• Molecular Weight: 330.40 g/mol
• Exact Mass: 330.19434270 g/mol
• Topological Polar Surface Area (TPSA): 61.80 Ų
• XlogP: 2.40
• Atomic LogP (AlogP): 2.46
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9919	99.19%
Caco-2	+	0.7278	72.78%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Lysosomes	0.6572	65.72%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8485	84.85%
OATP1B3 inhibitior	+	0.9436	94.36%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	-	0.7433	74.33%
P-glycoprotein inhibitior	-	0.8411	84.11%
P-glycoprotein substrate	+	0.5356	53.56%
CYP3A4 substrate	+	0.6244	62.44%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7848	78.48%
CYP3A4 inhibition	-	0.8748	87.48%
CYP2C9 inhibition	-	0.8852	88.52%
CYP2C19 inhibition	-	0.7795	77.95%
CYP2D6 inhibition	-	0.8496	84.96%
CYP1A2 inhibition	-	0.8318	83.18%
CYP2C8 inhibition	-	0.7163	71.63%
CYP inhibitory promiscuity	-	0.9126	91.26%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.6088	60.88%
Eye corrosion	-	0.9887	98.87%
Eye irritation	-	0.9962	99.62%
Skin irritation	-	0.7771	77.71%
Skin corrosion	-	0.9229	92.29%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7222	72.22%
Micronuclear	+	0.7200	72.00%
Hepatotoxicity	+	0.6250	62.50%
skin sensitisation	-	0.8449	84.49%
Respiratory toxicity	+	0.7889	78.89%
Reproductive toxicity	+	0.8556	85.56%
Mitochondrial toxicity	+	0.9500	95.00%
Nephrotoxicity	+	0.6111	61.11%
Acute Oral Toxicity (c)	III	0.5460	54.60%
Estrogen receptor binding	+	0.6256	62.56%
Androgen receptor binding	+	0.7357	73.57%
Thyroid receptor binding	+	0.6911	69.11%
Glucocorticoid receptor binding	+	0.6429	64.29%
Aromatase binding	+	0.5965	59.65%
PPAR gamma	-	0.6229	62.29%
Honey bee toxicity	-	0.9177	91.77%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6800	68.00%
Fish aquatic toxicity	-	0.3965	39.65%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.62%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.11%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.73%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.43%	95.56%
CHEMBL4208	P20618	Proteasome component C5	89.89%	90.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.91%	97.09%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	87.13%	93.04%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.77%	86.33%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	86.64%	82.69%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.28%	94.45%
CHEMBL3310	Q96DB2	Histone deacetylase 11	85.56%	88.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.79%	99.23%
CHEMBL5103	Q969S8	Histone deacetylase 10	83.21%	90.08%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.06%	97.25%
CHEMBL5028	O14672	ADAM10	81.81%	97.50%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	80.61%	90.24%

Plants that contains it

• Rhazya stricta

Cross-Links

• PubChem: 163192604
• LOTUS: LTS0170064
• wikiData: Q105363045