4-(1-Methoxy-3-methyl-6,7,8,9-tetrahydropyridazino[1,2-a]indazol-11-ylidene)cyclohexa-2,5-dien-1-one

Details

• Internal ID: 66ff6692-b8eb-43f4-9ee4-86fcd9317c1b
• Taxonomy: Organoheterocyclic compounds > Benzopyrazoles > Indazoles > Pyridazinoindazoles
• IUPAC Name: 4-(1-methoxy-3-methyl-6,7,8,9-tetrahydropyridazino[1,2-a]indazol-11-ylidene)cyclohexa-2,5-dien-1-one
• InChI: InChI=1S/C19H20N2O2/c1-13-11-16-18(17(12-13)23-2)19(14-5-7-15(22)8-6-14)21-10-4-3-9-20(16)21/h5-8,11-12H,3-4,9-10H2,1-2H3
• InChI Key: ZQOVLWFKLLPHDB-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₀N₂O₂
• Molecular Weight: 308.40 g/mol
• Exact Mass: 308.152477885 g/mol
• Topological Polar Surface Area (TPSA): 32.80 Ų
• XlogP: 3.50
• Atomic LogP (AlogP): 3.24
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9971	99.71%
Caco-2	+	0.8121	81.21%
Blood Brain Barrier	+	0.8608	86.08%
Human oral bioavailability	+	0.6714	67.14%
Subcellular localzation	Mitochondria	0.9039	90.39%
OATP2B1 inhibitior	-	0.8584	85.84%
OATP1B1 inhibitior	+	0.9176	91.76%
OATP1B3 inhibitior	+	0.9403	94.03%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	+	0.5250	52.50%
BSEP inhibitior	+	0.8894	88.94%
P-glycoprotein inhibitior	+	0.6902	69.02%
P-glycoprotein substrate	-	0.7663	76.63%
CYP3A4 substrate	+	0.5337	53.37%
CYP2C9 substrate	+	0.5979	59.79%
CYP2D6 substrate	-	0.8024	80.24%
CYP3A4 inhibition	-	0.5767	57.67%
CYP2C9 inhibition	+	0.6455	64.55%
CYP2C19 inhibition	+	0.6028	60.28%
CYP2D6 inhibition	-	0.7411	74.11%
CYP1A2 inhibition	+	0.6438	64.38%
CYP2C8 inhibition	-	0.8307	83.07%
CYP inhibitory promiscuity	+	0.9520	95.20%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.5517	55.17%
Eye corrosion	-	0.9812	98.12%
Eye irritation	-	0.9678	96.78%
Skin irritation	-	0.7741	77.41%
Skin corrosion	-	0.9340	93.40%
Ames mutagenesis	-	0.5000	50.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8667	86.67%
Micronuclear	+	0.7400	74.00%
Hepatotoxicity	+	0.6699	66.99%
skin sensitisation	-	0.8376	83.76%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	+	0.5475	54.75%
Acute Oral Toxicity (c)	III	0.5565	55.65%
Estrogen receptor binding	+	0.7930	79.30%
Androgen receptor binding	+	0.8567	85.67%
Thyroid receptor binding	+	0.6822	68.22%
Glucocorticoid receptor binding	+	0.6225	62.25%
Aromatase binding	+	0.6115	61.15%
PPAR gamma	+	0.5303	53.03%
Honey bee toxicity	-	0.9103	91.03%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	+	0.5300	53.00%
Fish aquatic toxicity	+	0.9195	91.95%

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	95.63%	95.56%
CHEMBL4208	P20618	Proteasome component C5	94.01%	90.00%
CHEMBL2581	P07339	Cathepsin D	92.41%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.32%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.00%	96.09%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.29%	94.00%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	86.69%	93.40%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.34%	85.14%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.32%	95.89%
CHEMBL2535	P11166	Glucose transporter	82.63%	98.75%
CHEMBL1871	P10275	Androgen Receptor	82.12%	96.43%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	82.00%	86.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.83%	90.71%
CHEMBL1978	P11511	Cytochrome P450 19A1	81.07%	91.76%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.01%	89.00%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	80.98%	82.38%

Plants that contains it

• Nigella sativa

Cross-Links

• PubChem: 102103090
• LOTUS: LTS0133893
• wikiData: Q105381613