9-Ethyl-10-methyl-5,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-6-amine

Details

• Internal ID: 0a23c15d-ed9d-41e5-8a10-056f5a5ab21d
• Taxonomy: Organoheterocyclic compounds > Diazanaphthalenes > Benzodiazines > Quinazolines
• IUPAC Name: 9-ethyl-10-methyl-5,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-6-amine
• SMILES (Canonical): CCC1C(CC2CCC3=C2C1=NC(=N3)N)C
• SMILES (Isomeric): CCC1C(CC2CCC3=C2C1=NC(=N3)N)C
• InChI: InChI=1S/C13H19N3/c1-3-9-7(2)6-8-4-5-10-11(8)12(9)16-13(14)15-10/h7-9H,3-6H2,1-2H3,(H2,14,15,16)
• InChI Key: LXBVTXVPFUVMOL-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₉N₃
• Molecular Weight: 217.31 g/mol
• Exact Mass: 217.157897619 g/mol
• Topological Polar Surface Area (TPSA): 51.80 Ų
• XlogP: 2.40
• Atomic LogP (AlogP): 2.62
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9964	99.64%
Caco-2	+	0.8380	83.80%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	+	0.7000	70.00%
Subcellular localzation	Lysosomes	0.4141	41.41%
OATP2B1 inhibitior	-	0.8479	84.79%
OATP1B1 inhibitior	+	0.9617	96.17%
OATP1B3 inhibitior	+	0.9472	94.72%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	-	0.7928	79.28%
P-glycoprotein inhibitior	-	0.9332	93.32%
P-glycoprotein substrate	-	0.5923	59.23%
CYP3A4 substrate	-	0.5595	55.95%
CYP2C9 substrate	-	0.8297	82.97%
CYP2D6 substrate	-	0.8305	83.05%
CYP3A4 inhibition	-	0.8849	88.49%
CYP2C9 inhibition	-	0.7826	78.26%
CYP2C19 inhibition	-	0.7478	74.78%
CYP2D6 inhibition	-	0.6465	64.65%
CYP1A2 inhibition	+	0.5838	58.38%
CYP2C8 inhibition	-	0.6429	64.29%
CYP inhibitory promiscuity	+	0.6289	62.89%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8400	84.00%
Carcinogenicity (trinary)	Non-required	0.5930	59.30%
Eye corrosion	-	0.9861	98.61%
Eye irritation	-	0.7888	78.88%
Skin irritation	-	0.7352	73.52%
Skin corrosion	-	0.9166	91.66%
Ames mutagenesis	-	0.6437	64.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.5946	59.46%
Micronuclear	+	0.5900	59.00%
Hepatotoxicity	+	0.5301	53.01%
skin sensitisation	-	0.8033	80.33%
Respiratory toxicity	+	0.7333	73.33%
Reproductive toxicity	+	0.8111	81.11%
Mitochondrial toxicity	+	0.8375	83.75%
Nephrotoxicity	-	0.6634	66.34%
Acute Oral Toxicity (c)	II	0.6358	63.58%
Estrogen receptor binding	-	0.6400	64.00%
Androgen receptor binding	-	0.4928	49.28%
Thyroid receptor binding	+	0.5577	55.77%
Glucocorticoid receptor binding	-	0.5300	53.00%
Aromatase binding	-	0.7489	74.89%
PPAR gamma	-	0.6667	66.67%
Honey bee toxicity	-	0.9073	90.73%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.7800	78.00%
Fish aquatic toxicity	+	0.9631	96.31%

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	96.45%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	94.30%	95.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.25%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.97%	97.25%
CHEMBL3759	Q9H3N8	Histamine H4 receptor	87.60%	93.81%
CHEMBL241	Q14432	Phosphodiesterase 3A	83.96%	92.94%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	80.82%	98.46%
CHEMBL230	P35354	Cyclooxygenase-2	80.74%	89.63%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	80.05%	97.23%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 73237827
• LOTUS: LTS0166409
• wikiData: Q105158761