(1S,4S,10R,12R)-9-ethyl-10-propyl-5,7-diazatricyclo[6.3.1.04,12]dodeca-5,8-dien-6-amine

Details

• Internal ID: b48df9f5-4cb4-4145-b403-32069f0dae95
• Taxonomy: Organoheterocyclic compounds > Diazanaphthalenes > Benzodiazines > Quinazolines
• IUPAC Name: (1S,4S,10R,12R)-9-ethyl-10-propyl-5,7-diazatricyclo[6.3.1.04,12]dodeca-5,8-dien-6-amine
• InChI: InChI=1S/C15H25N3/c1-3-5-9-8-10-6-7-12-13(10)14(11(9)4-2)18-15(16)17-12/h9-10,12-13H,3-8H2,1-2H3,(H3,16,17,18)/t9-,10+,12+,13-/m1/s1
• InChI Key: CEMGHQSRVMICPV-RSLMWUCJSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₅N₃
• Molecular Weight: 247.38 g/mol
• Exact Mass: 247.204847810 g/mol
• Topological Polar Surface Area (TPSA): 50.40 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 2.78
• H-Bond Acceptor: 3
• 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	+	0.9835	98.35%
Caco-2	+	0.8268	82.68%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Lysosomes	0.4326	43.26%
OATP2B1 inhibitior	-	0.8469	84.69%
OATP1B1 inhibitior	+	0.9369	93.69%
OATP1B3 inhibitior	+	0.9420	94.20%
MATE1 inhibitior	-	0.6400	64.00%
OCT2 inhibitior	+	0.5250	52.50%
BSEP inhibitior	-	0.7861	78.61%
P-glycoprotein inhibitior	-	0.8999	89.99%
P-glycoprotein substrate	+	0.7128	71.28%
CYP3A4 substrate	-	0.5188	51.88%
CYP2C9 substrate	-	0.6406	64.06%
CYP2D6 substrate	-	0.6866	68.66%
CYP3A4 inhibition	-	0.8683	86.83%
CYP2C9 inhibition	-	0.7003	70.03%
CYP2C19 inhibition	-	0.6983	69.83%
CYP2D6 inhibition	-	0.7109	71.09%
CYP1A2 inhibition	-	0.6375	63.75%
CYP2C8 inhibition	-	0.5676	56.76%
CYP inhibitory promiscuity	+	0.5658	56.58%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.5861	58.61%
Eye corrosion	-	0.9699	96.99%
Eye irritation	-	0.9828	98.28%
Skin irritation	-	0.7445	74.45%
Skin corrosion	-	0.8643	86.43%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6921	69.21%
Micronuclear	+	0.5500	55.00%
Hepatotoxicity	+	0.5125	51.25%
skin sensitisation	-	0.7813	78.13%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	+	0.8500	85.00%
Nephrotoxicity	+	0.5345	53.45%
Acute Oral Toxicity (c)	III	0.5284	52.84%
Estrogen receptor binding	+	0.5764	57.64%
Androgen receptor binding	+	0.6470	64.70%
Thyroid receptor binding	+	0.6451	64.51%
Glucocorticoid receptor binding	+	0.6612	66.12%
Aromatase binding	-	0.6103	61.03%
PPAR gamma	-	0.5639	56.39%
Honey bee toxicity	-	0.8289	82.89%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.6500	65.00%
Fish aquatic toxicity	+	0.9617	96.17%

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	98.21%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.55%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	97.02%	97.09%
CHEMBL226	P30542	Adenosine A1 receptor	95.79%	95.93%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	93.58%	95.58%
CHEMBL3155	P34969	Serotonin 7 (5-HT7) receptor	89.95%	90.71%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.86%	94.45%
CHEMBL221	P23219	Cyclooxygenase-1	86.08%	90.17%
CHEMBL255	P29275	Adenosine A2b receptor	85.98%	98.59%
CHEMBL2996	Q05655	Protein kinase C delta	85.16%	97.79%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.48%	95.89%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	83.34%	92.86%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.30%	95.50%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	81.51%	90.24%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.44%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 86302287
• LOTUS: LTS0103591
• wikiData: Q104955848