10-Imino-2,7-dimethyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,8-trien-11-one

Details

• Internal ID: fa59cb5a-8134-4a7a-8bc8-bf25a469f079
• Taxonomy: Organoheterocyclic compounds > Quinolines and derivatives > Pyrroloquinolines > Pyrrolo[4,3,2-de]quinolines
• IUPAC Name: 10-imino-2,7-dimethyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,8-trien-11-one
• SMILES (Canonical): CN1CCC2=CN(C3=C2C1=CC(=N)C3=O)C
• SMILES (Isomeric): CN1CCC2=CN(C3=C2C1=CC(=N)C3=O)C
• InChI: InChI=1S/C12H13N3O/c1-14-4-3-7-6-15(2)11-10(7)9(14)5-8(13)12(11)16/h5-6,13H,3-4H2,1-2H3
• InChI Key: CAGLNRILNZHCEL-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₃N₃O
• Molecular Weight: 215.25 g/mol
• Exact Mass: 215.105862047 g/mol
• Topological Polar Surface Area (TPSA): 49.10 Ų
• XlogP: 0.50
• Atomic LogP (AlogP): 1.07
• 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	+	0.9828	98.28%
Caco-2	+	0.8553	85.53%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	+	0.7286	72.86%
Subcellular localzation	Mitochondria	0.4961	49.61%
OATP2B1 inhibitior	-	0.8594	85.94%
OATP1B1 inhibitior	+	0.9484	94.84%
OATP1B3 inhibitior	+	0.9396	93.96%
MATE1 inhibitior	-	0.7400	74.00%
OCT2 inhibitior	+	0.6250	62.50%
BSEP inhibitior	-	0.9084	90.84%
P-glycoprotein inhibitior	-	0.9643	96.43%
P-glycoprotein substrate	-	0.8266	82.66%
CYP3A4 substrate	-	0.5449	54.49%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7233	72.33%
CYP3A4 inhibition	-	0.5161	51.61%
CYP2C9 inhibition	-	0.8358	83.58%
CYP2C19 inhibition	-	0.7667	76.67%
CYP2D6 inhibition	+	0.5300	53.00%
CYP1A2 inhibition	+	0.6502	65.02%
CYP2C8 inhibition	-	0.9650	96.50%
CYP inhibitory promiscuity	+	0.7141	71.41%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6291	62.91%
Eye corrosion	-	0.9852	98.52%
Eye irritation	-	0.9541	95.41%
Skin irritation	-	0.7153	71.53%
Skin corrosion	-	0.8935	89.35%
Ames mutagenesis	-	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5287	52.87%
Micronuclear	+	0.6000	60.00%
Hepatotoxicity	+	0.6125	61.25%
skin sensitisation	-	0.8249	82.49%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.7778	77.78%
Mitochondrial toxicity	+	0.9000	90.00%
Nephrotoxicity	-	0.5729	57.29%
Acute Oral Toxicity (c)	III	0.5827	58.27%
Estrogen receptor binding	-	0.6699	66.99%
Androgen receptor binding	+	0.5534	55.34%
Thyroid receptor binding	-	0.6161	61.61%
Glucocorticoid receptor binding	-	0.5368	53.68%
Aromatase binding	-	0.5244	52.44%
PPAR gamma	-	0.8227	82.27%
Honey bee toxicity	-	0.8988	89.88%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.7017	70.17%

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	96.42%	95.56%
CHEMBL2581	P07339	Cathepsin D	94.61%	98.95%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	92.99%	93.40%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.26%	96.09%
CHEMBL217	P14416	Dopamine D2 receptor	84.60%	95.62%
CHEMBL4208	P20618	Proteasome component C5	84.12%	90.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.28%	95.89%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	81.14%	96.67%
CHEMBL5805	Q9NR97	Toll-like receptor 8	80.60%	96.25%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	80.56%	93.65%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 118704582
• LOTUS: LTS0149816
• wikiData: Q104951251