(1S,4S,10R,12R)-9-hex-2-enyl-10-methyl-5,7-diazatricyclo[6.3.1.04,12]dodeca-5,8-dien-6-amine

Details

• Internal ID: 487576c5-84e8-4b64-b1f7-e8819bdc0b9b
• Taxonomy: Organoheterocyclic compounds > Diazinanes
• IUPAC Name: (1S,4S,10R,12R)-9-hex-2-enyl-10-methyl-5,7-diazatricyclo[6.3.1.04,12]dodeca-5,8-dien-6-amine
• SMILES (Canonical): CCCC=CCC1=C2C3C(CCC3N=C(N2)N)CC1C
• SMILES (Isomeric): CCCC=CCC1=C2[C@@H]3[C@@H](CC[C@@H]3N=C(N2)N)C[C@H]1C
• InChI: InChI=1S/C17H27N3/c1-3-4-5-6-7-13-11(2)10-12-8-9-14-15(12)16(13)20-17(18)19-14/h5-6,11-12,14-15H,3-4,7-10H2,1-2H3,(H3,18,19,20)/t11-,12+,14+,15-/m1/s1
• InChI Key: CBLDAFLGMLRBJJ-PAPYEOQZSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₇N₃
• Molecular Weight: 273.40 g/mol
• Exact Mass: 273.220497874 g/mol
• Topological Polar Surface Area (TPSA): 50.40 Ų
• XlogP: 2.70
• Atomic LogP (AlogP): 3.34
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9872	98.72%
Caco-2	+	0.7872	78.72%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	+	0.6714	67.14%
Subcellular localzation	Lysosomes	0.4770	47.70%
OATP2B1 inhibitior	-	0.8564	85.64%
OATP1B1 inhibitior	+	0.8931	89.31%
OATP1B3 inhibitior	+	0.9418	94.18%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.5500	55.00%
BSEP inhibitior	-	0.7343	73.43%
P-glycoprotein inhibitior	-	0.8798	87.98%
P-glycoprotein substrate	+	0.6433	64.33%
CYP3A4 substrate	+	0.5289	52.89%
CYP2C9 substrate	-	0.8006	80.06%
CYP2D6 substrate	-	0.7410	74.10%
CYP3A4 inhibition	-	0.8919	89.19%
CYP2C9 inhibition	-	0.7016	70.16%
CYP2C19 inhibition	-	0.6916	69.16%
CYP2D6 inhibition	-	0.7188	71.88%
CYP1A2 inhibition	-	0.6336	63.36%
CYP2C8 inhibition	+	0.4821	48.21%
CYP inhibitory promiscuity	+	0.5323	53.23%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.6022	60.22%
Eye corrosion	-	0.9690	96.90%
Eye irritation	-	0.9964	99.64%
Skin irritation	-	0.7371	73.71%
Skin corrosion	-	0.8655	86.55%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8648	86.48%
Micronuclear	+	0.5300	53.00%
Hepatotoxicity	-	0.5287	52.87%
skin sensitisation	-	0.7779	77.79%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	+	0.8750	87.50%
Nephrotoxicity	-	0.6609	66.09%
Acute Oral Toxicity (c)	III	0.5086	50.86%
Estrogen receptor binding	+	0.6385	63.85%
Androgen receptor binding	+	0.6302	63.02%
Thyroid receptor binding	+	0.6872	68.72%
Glucocorticoid receptor binding	+	0.6256	62.56%
Aromatase binding	-	0.5475	54.75%
PPAR gamma	+	0.6024	60.24%
Honey bee toxicity	-	0.8332	83.32%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.7500	75.00%
Fish aquatic toxicity	+	0.9823	98.23%

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	96.80%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	96.53%	97.09%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	95.70%	95.58%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.42%	97.25%
CHEMBL226	P30542	Adenosine A1 receptor	94.01%	95.93%
CHEMBL221	P23219	Cyclooxygenase-1	90.33%	90.17%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	84.62%	95.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.55%	95.89%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	80.90%	89.34%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.79%	92.94%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	80.57%	86.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.35%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163035421
• LOTUS: LTS0111187
• wikiData: Q104952490