1-[(1S,4S,10S,12R)-6-amino-9-[(E)-but-1-enyl]-10-methyl-5,7-diazatricyclo[6.3.1.04,12]dodeca-6,8-dien-5-yl]ethanone

Details

• Internal ID: d21c8f05-dc6f-4f04-89ce-afece2d66100
• Taxonomy: Organoheterocyclic compounds > Diazinanes
• IUPAC Name: 1-[(1S,4S,10S,12R)-6-amino-9-[(E)-but-1-enyl]-10-methyl-5,7-diazatricyclo[6.3.1.04,12]dodeca-6,8-dien-5-yl]ethanone
• InChI: InChI=1S/C17H25N3O/c1-4-5-6-13-10(2)9-12-7-8-14-15(12)16(13)19-17(18)20(14)11(3)21/h5-6,10,12,14-15H,4,7-9H2,1-3H3,(H2,18,19)/b6-5+/t10-,12-,14-,15+/m0/s1
• InChI Key: UVWRZPPOGHOFMI-JMEUFXAPSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₅N₃O
• Molecular Weight: 287.40 g/mol
• Exact Mass: 287.199762429 g/mol
• Topological Polar Surface Area (TPSA): 58.70 Ų
• XlogP: 2.50
• Atomic LogP (AlogP): 2.82
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9854	98.54%
Caco-2	+	0.8347	83.47%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.4640	46.40%
OATP2B1 inhibitior	-	0.8584	85.84%
OATP1B1 inhibitior	+	0.8950	89.50%
OATP1B3 inhibitior	+	0.9398	93.98%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.6072	60.72%
BSEP inhibitior	+	0.6355	63.55%
P-glycoprotein inhibitior	-	0.7690	76.90%
P-glycoprotein substrate	+	0.6182	61.82%
CYP3A4 substrate	+	0.5483	54.83%
CYP2C9 substrate	-	0.8054	80.54%
CYP2D6 substrate	-	0.8592	85.92%
CYP3A4 inhibition	-	0.8219	82.19%
CYP2C9 inhibition	-	0.5088	50.88%
CYP2C19 inhibition	-	0.5410	54.10%
CYP2D6 inhibition	-	0.8247	82.47%
CYP1A2 inhibition	-	0.6668	66.68%
CYP2C8 inhibition	-	0.7689	76.89%
CYP inhibitory promiscuity	+	0.6180	61.80%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.5465	54.65%
Eye corrosion	-	0.9769	97.69%
Eye irritation	-	0.9939	99.39%
Skin irritation	-	0.7527	75.27%
Skin corrosion	-	0.8932	89.32%
Ames mutagenesis	-	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8379	83.79%
Micronuclear	+	0.6400	64.00%
Hepatotoxicity	+	0.5375	53.75%
skin sensitisation	-	0.8246	82.46%
Respiratory toxicity	+	0.7111	71.11%
Reproductive toxicity	+	0.7889	78.89%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	-	0.6319	63.19%
Acute Oral Toxicity (c)	III	0.5687	56.87%
Estrogen receptor binding	-	0.4744	47.44%
Androgen receptor binding	+	0.6687	66.87%
Thyroid receptor binding	+	0.5917	59.17%
Glucocorticoid receptor binding	+	0.8563	85.63%
Aromatase binding	-	0.7301	73.01%
PPAR gamma	-	0.6266	62.66%
Honey bee toxicity	-	0.9300	93.00%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.9281	92.81%

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	98.56%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.65%	97.25%
CHEMBL221	P23219	Cyclooxygenase-1	89.84%	90.17%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	88.44%	97.21%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.68%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.05%	97.09%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	84.74%	98.33%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.72%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.42%	96.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.80%	96.95%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162900394
• LOTUS: LTS0019845
• wikiData: Q105280158