2-Prop-2-enyl-1,8-diazatetracyclo[8.3.1.03,8.03,12]tetradec-5-en-7-one

Details

• Internal ID: 6c532554-ce44-47c5-a5da-78a420c1bcf8
• Taxonomy: Organoheterocyclic compounds > Diazepanes > 1,4-diazepanes
• IUPAC Name: 2-prop-2-enyl-1,8-diazatetracyclo[8.3.1.03,8.03,12]tetradec-5-en-7-one
• SMILES (Canonical): C=CCC1C23CC=CC(=O)N2CC4CC3CN1C4
• SMILES (Isomeric): C=CCC1C23CC=CC(=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/h2-3,5,11-13H,1,4,6-10H2
• InChI Key: UOFWJTMKMMITRT-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: 1.60
• 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	+	0.9806	98.06%
Caco-2	+	0.7156	71.56%
Blood Brain Barrier	+	0.9750	97.50%
Human oral bioavailability	+	0.6714	67.14%
Subcellular localzation	Mitochondria	0.5777	57.77%
OATP2B1 inhibitior	-	0.8569	85.69%
OATP1B1 inhibitior	+	0.9330	93.30%
OATP1B3 inhibitior	+	0.9440	94.40%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	+	0.5750	57.50%
BSEP inhibitior	-	0.6219	62.19%
P-glycoprotein inhibitior	-	0.9545	95.45%
P-glycoprotein substrate	-	0.7583	75.83%
CYP3A4 substrate	+	0.5748	57.48%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7740	77.40%
CYP3A4 inhibition	+	0.7750	77.50%
CYP2C9 inhibition	-	0.8796	87.96%
CYP2C19 inhibition	-	0.7736	77.36%
CYP2D6 inhibition	-	0.6819	68.19%
CYP1A2 inhibition	-	0.8411	84.11%
CYP2C8 inhibition	-	0.8372	83.72%
CYP inhibitory promiscuity	+	0.5000	50.00%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.6428	64.28%
Eye corrosion	-	0.9688	96.88%
Eye irritation	-	0.5603	56.03%
Skin irritation	-	0.7201	72.01%
Skin corrosion	-	0.9050	90.50%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4489	44.89%
Micronuclear	+	0.5600	56.00%
Hepatotoxicity	+	0.6313	63.13%
skin sensitisation	-	0.8359	83.59%
Respiratory toxicity	+	0.7111	71.11%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	+	0.8625	86.25%
Nephrotoxicity	+	0.5482	54.82%
Acute Oral Toxicity (c)	III	0.5376	53.76%
Estrogen receptor binding	-	0.7812	78.12%
Androgen receptor binding	-	0.5080	50.80%
Thyroid receptor binding	-	0.5897	58.97%
Glucocorticoid receptor binding	-	0.6220	62.20%
Aromatase binding	-	0.5909	59.09%
PPAR gamma	-	0.6770	67.70%
Honey bee toxicity	-	0.7531	75.31%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.6400	64.00%
Fish aquatic toxicity	+	0.6635	66.35%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	89.65%	98.95%
CHEMBL4588	P22894	Matrix metalloproteinase 8	89.57%	94.66%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.22%	96.09%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	88.93%	93.40%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.93%	85.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.72%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.67%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.84%	91.11%
CHEMBL1937	Q92769	Histone deacetylase 2	85.47%	94.75%
CHEMBL4235	P28845	11-beta-hydroxysteroid dehydrogenase 1	82.39%	97.98%
CHEMBL1978	P11511	Cytochrome P450 19A1	80.15%	91.76%

Plants that contains it

• Sophora franchetiana

Cross-Links

• PubChem: 162843290
• LOTUS: LTS0186261
• wikiData: Q105276326