(3S)-3-hydroxy-3-methyl-11-(4-oxocyclohexa-2,5-dien-1-ylidene)-2,4,6,7,8,9-hexahydropyridazino[1,2-a]indazol-1-one

Details

• Internal ID: 224befa0-446c-4bbb-8bdf-a68feefbd752
• Taxonomy: Organoheterocyclic compounds > Benzopyrazoles > Indazoles > Pyridazinoindazoles
• IUPAC Name: (3S)-3-hydroxy-3-methyl-11-(4-oxocyclohexa-2,5-dien-1-ylidene)-2,4,6,7,8,9-hexahydropyridazino[1,2-a]indazol-1-one
• InChI: InChI=1S/C18H20N2O3/c1-18(23)10-14-16(15(22)11-18)17(12-4-6-13(21)7-5-12)20-9-3-2-8-19(14)20/h4-7,23H,2-3,8-11H2,1H3/t18-/m0/s1
• InChI Key: OVLDHOAUOKJCIX-SFHVURJKSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₀N₂O₃
• Molecular Weight: 312.40 g/mol
• Exact Mass: 312.14739250 g/mol
• Topological Polar Surface Area (TPSA): 60.90 Ų
• XlogP: 1.10
• Atomic LogP (AlogP): 1.63
• H-Bond Acceptor: 5
• 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	+	0.9936	99.36%
Caco-2	+	0.7879	78.79%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	+	0.7286	72.86%
Subcellular localzation	Mitochondria	0.8358	83.58%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9283	92.83%
OATP1B3 inhibitior	+	0.9443	94.43%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	+	0.7140	71.40%
P-glycoprotein inhibitior	-	0.8464	84.64%
P-glycoprotein substrate	-	0.7801	78.01%
CYP3A4 substrate	+	0.5433	54.33%
CYP2C9 substrate	-	0.7855	78.55%
CYP2D6 substrate	-	0.8716	87.16%
CYP3A4 inhibition	-	0.7218	72.18%
CYP2C9 inhibition	-	0.6669	66.69%
CYP2C19 inhibition	-	0.7021	70.21%
CYP2D6 inhibition	-	0.8681	86.81%
CYP1A2 inhibition	-	0.6671	66.71%
CYP2C8 inhibition	-	0.9458	94.58%
CYP inhibitory promiscuity	-	0.6318	63.18%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8100	81.00%
Carcinogenicity (trinary)	Non-required	0.4988	49.88%
Eye corrosion	-	0.9781	97.81%
Eye irritation	-	0.8834	88.34%
Skin irritation	-	0.7541	75.41%
Skin corrosion	-	0.9126	91.26%
Ames mutagenesis	-	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7327	73.27%
Micronuclear	+	0.7000	70.00%
Hepatotoxicity	+	0.5033	50.33%
skin sensitisation	-	0.8281	82.81%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	+	0.8375	83.75%
Nephrotoxicity	+	0.4718	47.18%
Acute Oral Toxicity (c)	III	0.6223	62.23%
Estrogen receptor binding	-	0.4833	48.33%
Androgen receptor binding	+	0.7555	75.55%
Thyroid receptor binding	-	0.6175	61.75%
Glucocorticoid receptor binding	-	0.5771	57.71%
Aromatase binding	-	0.5698	56.98%
PPAR gamma	+	0.7711	77.11%
Honey bee toxicity	-	0.9309	93.09%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.5500	55.00%
Fish aquatic toxicity	+	0.7370	73.70%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	93.47%	98.95%
CHEMBL230	P35354	Cyclooxygenase-2	93.18%	89.63%
CHEMBL4208	P20618	Proteasome component C5	93.07%	90.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.39%	95.56%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	88.79%	93.04%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.56%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.13%	85.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.24%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.07%	94.45%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	82.22%	93.40%

Plants that contains it

• Nigella sativa

Cross-Links

• PubChem: 163185263
• LOTUS: LTS0246717
• wikiData: Q105200786