Scorazanone

Details

• Internal ID: 7b662c63-7e89-4ce7-990e-385504eed247
• Taxonomy: Organoheterocyclic compounds > Quinolines and derivatives > Benzoquinolines
• IUPAC Name: 2,3-dimethoxy-1H-benzo[g]quinoline-4,5,10-trione
• SMILES (Canonical): COC1=C(NC2=C(C1=O)C(=O)C3=CC=CC=C3C2=O)OC
• SMILES (Isomeric): COC1=C(NC2=C(C1=O)C(=O)C3=CC=CC=C3C2=O)OC
• InChI: InChI=1S/C15H11NO5/c1-20-14-13(19)9-10(16-15(14)21-2)12(18)8-6-4-3-5-7(8)11(9)17/h3-6H,1-2H3,(H,16,19)
• InChI Key: ZEZKDWRCKOEPLN-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₁NO₅
• Molecular Weight: 285.25 g/mol
• Exact Mass: 285.06372245 g/mol
• Topological Polar Surface Area (TPSA): 81.70 Ų
• XlogP: 1.90
• Atomic LogP (AlogP): 1.17
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9859	98.59%
Caco-2	+	0.7229	72.29%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Mitochondria	0.6780	67.80%
OATP2B1 inhibitior	-	0.8630	86.30%
OATP1B1 inhibitior	+	0.9367	93.67%
OATP1B3 inhibitior	+	0.9731	97.31%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.6582	65.82%
P-glycoprotein inhibitior	-	0.5602	56.02%
P-glycoprotein substrate	-	0.9267	92.67%
CYP3A4 substrate	-	0.5573	55.73%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8084	80.84%
CYP3A4 inhibition	-	0.6838	68.38%
CYP2C9 inhibition	-	0.8908	89.08%
CYP2C19 inhibition	-	0.8896	88.96%
CYP2D6 inhibition	-	0.9545	95.45%
CYP1A2 inhibition	+	0.8477	84.77%
CYP2C8 inhibition	-	0.8983	89.83%
CYP inhibitory promiscuity	-	0.5482	54.82%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6418	64.18%
Eye corrosion	-	0.9926	99.26%
Eye irritation	+	0.7930	79.30%
Skin irritation	-	0.8829	88.29%
Skin corrosion	-	0.9747	97.47%
Ames mutagenesis	+	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7200	72.00%
Micronuclear	+	0.7959	79.59%
Hepatotoxicity	+	0.6625	66.25%
skin sensitisation	-	0.9555	95.55%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.6889	68.89%
Mitochondrial toxicity	-	0.5500	55.00%
Nephrotoxicity	+	0.6785	67.85%
Acute Oral Toxicity (c)	III	0.5806	58.06%
Estrogen receptor binding	+	0.6466	64.66%
Androgen receptor binding	+	0.6923	69.23%
Thyroid receptor binding	+	0.5425	54.25%
Glucocorticoid receptor binding	+	0.7854	78.54%
Aromatase binding	+	0.6759	67.59%
PPAR gamma	+	0.5746	57.46%
Honey bee toxicity	-	0.8168	81.68%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	+	0.5100	51.00%
Fish aquatic toxicity	-	0.5563	55.63%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.34%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.32%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.49%	99.23%
CHEMBL2535	P11166	Glucose transporter	90.12%	98.75%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.78%	96.09%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	87.90%	82.69%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	87.82%	96.67%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.92%	91.11%
CHEMBL1937	Q92769	Histone deacetylase 2	83.29%	94.75%
CHEMBL2708	Q16584	Mitogen-activated protein kinase kinase kinase 11	82.92%	81.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.74%	86.33%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	80.48%	93.03%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.05%	85.14%

Plants that contains it

• Goniothalamus scortechinii
• Goniothalamus tapis
• Mortonia palmeri

Cross-Links

• PubChem: 101863159
• NPASS: NPC284413
• LOTUS: LTS0059027
• wikiData: Q105373907