2-Prop-2-enyl-1,8-diazatetracyclo[8.3.1.03,8.03,12]tetradec-4-en-7-one

Details

• Internal ID: 1458f016-9ca2-4496-b106-b3858a5a05e5
• Taxonomy: Organoheterocyclic compounds > Diazepanes > 1,4-diazepanes
• IUPAC Name: 2-prop-2-enyl-1,8-diazatetracyclo[8.3.1.03,8.03,12]tetradec-4-en-7-one
• SMILES (Canonical): C=CCC1C23C=CCC(=O)N2CC4CC3CN1C4
• SMILES (Isomeric): C=CCC1C23C=CCC(=O)N2CC4CC3CN1C4
• InChI: InChI=1S/C15H20N2O/c1-2-4-13-15-6-3-5-14(18)17(15)9-11-7-12(15)10-16(13)8-11/h2-3,6,11-13H,1,4-5,7-10H2
• InChI Key: DEDKBUWNGGQJMQ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀N₂O
• Molecular Weight: 244.33 g/mol
• Exact Mass: 244.157563266 g/mol
• Topological Polar Surface Area (TPSA): 23.60 Ų
• XlogP: 1.30
• Atomic LogP (AlogP): 1.42
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9839	98.39%
Caco-2	+	0.7267	72.67%
Blood Brain Barrier	+	0.9750	97.50%
Human oral bioavailability	+	0.7286	72.86%
Subcellular localzation	Mitochondria	0.5845	58.45%
OATP2B1 inhibitior	-	0.8586	85.86%
OATP1B1 inhibitior	+	0.9441	94.41%
OATP1B3 inhibitior	+	0.9440	94.40%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	+	0.5750	57.50%
BSEP inhibitior	-	0.6369	63.69%
P-glycoprotein inhibitior	-	0.9416	94.16%
P-glycoprotein substrate	-	0.7784	77.84%
CYP3A4 substrate	+	0.5716	57.16%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.6680	66.80%
CYP3A4 inhibition	+	0.7254	72.54%
CYP2C9 inhibition	-	0.8771	87.71%
CYP2C19 inhibition	-	0.7817	78.17%
CYP2D6 inhibition	-	0.6787	67.87%
CYP1A2 inhibition	-	0.8603	86.03%
CYP2C8 inhibition	-	0.8937	89.37%
CYP inhibitory promiscuity	-	0.5959	59.59%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.6332	63.32%
Eye corrosion	-	0.9729	97.29%
Eye irritation	-	0.6429	64.29%
Skin irritation	-	0.7346	73.46%
Skin corrosion	-	0.8983	89.83%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4267	42.67%
Micronuclear	+	0.5500	55.00%
Hepatotoxicity	+	0.6366	63.66%
skin sensitisation	-	0.8336	83.36%
Respiratory toxicity	+	0.7111	71.11%
Reproductive toxicity	+	0.7667	76.67%
Mitochondrial toxicity	+	0.8625	86.25%
Nephrotoxicity	+	0.5000	50.00%
Acute Oral Toxicity (c)	III	0.6212	62.12%
Estrogen receptor binding	-	0.6556	65.56%
Androgen receptor binding	-	0.5129	51.29%
Thyroid receptor binding	-	0.5458	54.58%
Glucocorticoid receptor binding	-	0.6220	62.20%
Aromatase binding	-	0.6000	60.00%
PPAR gamma	-	0.6311	63.11%
Honey bee toxicity	-	0.6916	69.16%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	+	0.6200	62.00%
Fish aquatic toxicity	-	0.4905	49.05%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3137262	O60341	LSD1/CoREST complex	91.40%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.51%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.53%	91.11%
CHEMBL1937	Q92769	Histone deacetylase 2	86.33%	94.75%
CHEMBL4530	P00488	Coagulation factor XIII	85.06%	96.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.79%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.60%	89.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.00%	90.71%
CHEMBL1978	P11511	Cytochrome P450 19A1	81.94%	91.76%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	81.29%	93.04%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.02%	94.45%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	80.90%	95.83%

Plants that contains it

• Sophora franchetiana

Cross-Links

• PubChem: 4486400
• LOTUS: LTS0008175
• wikiData: Q104977110