2-Methyl-10-(2-phenylethenylamino)-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,7,9-tetraen-11-one

Details

• Internal ID: a9496cae-d761-470a-a285-cffe24c4f91b
• Taxonomy: Organoheterocyclic compounds > Quinolines and derivatives > Pyrroloquinolines > Pyrrolo[4,3,2-de]quinolines
• IUPAC Name: 2-methyl-10-(2-phenylethenylamino)-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,7,9-tetraen-11-one
• InChI: InChI=1S/C19H17N3O/c1-22-12-14-8-10-20-15-11-16(19(23)18(22)17(14)15)21-9-7-13-5-3-2-4-6-13/h2-7,9,11-12,21H,8,10H2,1H3
• InChI Key: XQWFHMNJBSTIAV-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₁₇N₃O
• Molecular Weight: 303.40 g/mol
• Exact Mass: 303.137162174 g/mol
• Topological Polar Surface Area (TPSA): 46.40 Ų
• XlogP: 2.60
• Atomic LogP (AlogP): 2.71
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9761	97.61%
Caco-2	+	0.5997	59.97%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	+	0.7000	70.00%
Subcellular localzation	Mitochondria	0.6115	61.15%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9170	91.70%
OATP1B3 inhibitior	+	0.9402	94.02%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	+	0.7000	70.00%
BSEP inhibitior	+	0.9007	90.07%
P-glycoprotein inhibitior	-	0.5000	50.00%
P-glycoprotein substrate	-	0.7093	70.93%
CYP3A4 substrate	+	0.5696	56.96%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7889	78.89%
CYP3A4 inhibition	+	0.6331	63.31%
CYP2C9 inhibition	-	0.7468	74.68%
CYP2C19 inhibition	-	0.6093	60.93%
CYP2D6 inhibition	+	0.5763	57.63%
CYP1A2 inhibition	+	0.8059	80.59%
CYP2C8 inhibition	-	0.6443	64.43%
CYP inhibitory promiscuity	+	0.9412	94.12%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.6057	60.57%
Eye corrosion	-	0.9858	98.58%
Eye irritation	-	0.9926	99.26%
Skin irritation	-	0.7404	74.04%
Skin corrosion	-	0.9199	91.99%
Ames mutagenesis	-	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7841	78.41%
Micronuclear	+	0.6900	69.00%
Hepatotoxicity	+	0.7750	77.50%
skin sensitisation	-	0.8458	84.58%
Respiratory toxicity	+	0.8444	84.44%
Reproductive toxicity	+	0.8111	81.11%
Mitochondrial toxicity	+	0.9000	90.00%
Nephrotoxicity	-	0.5509	55.09%
Acute Oral Toxicity (c)	III	0.5690	56.90%
Estrogen receptor binding	+	0.8607	86.07%
Androgen receptor binding	+	0.7493	74.93%
Thyroid receptor binding	+	0.6946	69.46%
Glucocorticoid receptor binding	+	0.7508	75.08%
Aromatase binding	+	0.8273	82.73%
PPAR gamma	+	0.5538	55.38%
Honey bee toxicity	-	0.8728	87.28%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	+	0.6500	65.00%
Fish aquatic toxicity	-	0.4697	46.97%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3192	Q9BY41	Histone deacetylase 8	98.52%	93.99%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	98.04%	95.56%
CHEMBL2581	P07339	Cathepsin D	96.95%	98.95%
CHEMBL1841	P06241	Tyrosine-protein kinase FYN	94.31%	81.29%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.53%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.27%	86.33%
CHEMBL5805	Q9NR97	Toll-like receptor 8	89.77%	96.25%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.42%	96.00%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	85.06%	93.40%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	84.25%	96.67%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.80%	96.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.11%	95.89%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163024978
• LOTUS: LTS0145346
• wikiData: Q105340140