10-amino-7-methyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1,3,8(12),9-tetraen-11-one

Details

• Internal ID: 0f89a8a7-fc42-4bb9-a7d2-781f6df6a2d8
• Taxonomy: Organoheterocyclic compounds > Indoles and derivatives
• IUPAC Name: 10-amino-7-methyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1,3,8(12),9-tetraen-11-one
• InChI: InChI=1S/C11H11N3O/c1-14-3-2-6-5-13-10-9(6)8(14)4-7(12)11(10)15/h4-5H,2-3,12H2,1H3
• InChI Key: MCTIOHSADXMSEB-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₁N₃O
• Molecular Weight: 201.22 g/mol
• Exact Mass: 201.090211983 g/mol
• Topological Polar Surface Area (TPSA): 58.70 Ų
• XlogP: -0.50
• Atomic LogP (AlogP): 0.34
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9840	98.40%
Caco-2	+	0.6669	66.69%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	+	0.7571	75.71%
Subcellular localzation	Lysosomes	0.4091	40.91%
OATP2B1 inhibitior	-	0.8622	86.22%
OATP1B1 inhibitior	+	0.9619	96.19%
OATP1B3 inhibitior	+	0.9413	94.13%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.5250	52.50%
BSEP inhibitior	-	0.8541	85.41%
P-glycoprotein inhibitior	-	0.9878	98.78%
P-glycoprotein substrate	-	0.7187	71.87%
CYP3A4 substrate	-	0.5530	55.30%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7171	71.71%
CYP3A4 inhibition	-	0.8188	81.88%
CYP2C9 inhibition	-	0.8387	83.87%
CYP2C19 inhibition	-	0.7928	79.28%
CYP2D6 inhibition	-	0.7172	71.72%
CYP1A2 inhibition	-	0.5382	53.82%
CYP2C8 inhibition	-	0.9766	97.66%
CYP inhibitory promiscuity	-	0.5320	53.20%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.5640	56.40%
Eye corrosion	-	0.9734	97.34%
Eye irritation	-	0.9819	98.19%
Skin irritation	-	0.6916	69.16%
Skin corrosion	-	0.8597	85.97%
Ames mutagenesis	-	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6013	60.13%
Micronuclear	+	0.6200	62.00%
Hepatotoxicity	+	0.7678	76.78%
skin sensitisation	-	0.8203	82.03%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	+	0.8875	88.75%
Nephrotoxicity	+	0.7679	76.79%
Acute Oral Toxicity (c)	III	0.5543	55.43%
Estrogen receptor binding	-	0.5784	57.84%
Androgen receptor binding	-	0.5674	56.74%
Thyroid receptor binding	-	0.7428	74.28%
Glucocorticoid receptor binding	+	0.6433	64.33%
Aromatase binding	-	0.5152	51.52%
PPAR gamma	-	0.7923	79.23%
Honey bee toxicity	-	0.8786	87.86%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	+	0.5400	54.00%
Fish aquatic toxicity	-	0.6048	60.48%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.15%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.69%	96.09%
CHEMBL2581	P07339	Cathepsin D	93.52%	98.95%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	92.67%	93.40%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	88.48%	90.71%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	85.04%	93.65%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.32%	94.45%
CHEMBL4208	P20618	Proteasome component C5	83.17%	90.00%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	83.02%	86.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.86%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.14%	94.00%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	80.59%	96.67%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	80.05%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10375556
• LOTUS: LTS0184551
• wikiData: Q105161436