10,11-dimethoxy-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,6,9(17),10,12,14-heptaene-5,8-dione

Details

• Internal ID: e0518ebb-6157-47e3-80fa-7d4e410ba855
• Taxonomy: Organoheterocyclic compounds > Quinolines and derivatives
• IUPAC Name: 10,11-dimethoxy-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,6,9(17),10,12,14-heptaene-5,8-dione
• SMILES (Canonical): COC1=C(C2=C3C(=C1)C=CNC3=C4C=CC(=O)C=C4C2=O)OC
• SMILES (Isomeric): COC1=C(C2=C3C(=C1)C=CNC3=C4C=CC(=O)C=C4C2=O)OC
• InChI: InChI=1S/C18H13NO4/c1-22-13-7-9-5-6-19-16-11-4-3-10(20)8-12(11)17(21)15(14(9)16)18(13)23-2/h3-8,19H,1-2H3
• InChI Key: IYQRPEVQIOJAFT-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₁₃NO₄
• Molecular Weight: 307.30 g/mol
• Exact Mass: 307.08445790 g/mol
• Topological Polar Surface Area (TPSA): 64.60 Ų
• XlogP: 1.80
• Atomic LogP (AlogP): 1.75
• H-Bond Acceptor: 4
• 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	+	1.0000	100.00%
Caco-2	+	0.8046	80.46%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.4572	45.72%
OATP2B1 inhibitior	-	0.8552	85.52%
OATP1B1 inhibitior	+	0.9192	91.92%
OATP1B3 inhibitior	+	0.9771	97.71%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.5840	58.40%
P-glycoprotein inhibitior	-	0.6001	60.01%
P-glycoprotein substrate	-	0.6653	66.53%
CYP3A4 substrate	+	0.5321	53.21%
CYP2C9 substrate	-	0.7985	79.85%
CYP2D6 substrate	-	0.8381	83.81%
CYP3A4 inhibition	+	0.6517	65.17%
CYP2C9 inhibition	-	0.6000	60.00%
CYP2C19 inhibition	+	0.5876	58.76%
CYP2D6 inhibition	-	0.6505	65.05%
CYP1A2 inhibition	+	0.8388	83.88%
CYP2C8 inhibition	+	0.5554	55.54%
CYP inhibitory promiscuity	+	0.8476	84.76%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9618	96.18%
Carcinogenicity (trinary)	Non-required	0.5867	58.67%
Eye corrosion	-	0.9847	98.47%
Eye irritation	-	0.8150	81.50%
Skin irritation	-	0.7859	78.59%
Skin corrosion	-	0.9595	95.95%
Ames mutagenesis	+	0.5836	58.36%
Human Ether-a-go-go-Related Gene inhibition	-	0.5992	59.92%
Micronuclear	+	0.7959	79.59%
Hepatotoxicity	+	0.5802	58.02%
skin sensitisation	-	0.8778	87.78%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.7556	75.56%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	-	0.7307	73.07%
Acute Oral Toxicity (c)	III	0.4773	47.73%
Estrogen receptor binding	+	0.8816	88.16%
Androgen receptor binding	+	0.7002	70.02%
Thyroid receptor binding	+	0.6475	64.75%
Glucocorticoid receptor binding	+	0.8936	89.36%
Aromatase binding	+	0.6454	64.54%
PPAR gamma	+	0.7190	71.90%
Honey bee toxicity	-	0.8573	85.73%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	+	0.5400	54.00%
Fish aquatic toxicity	+	0.7891	78.91%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.30%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.40%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.56%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	91.40%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.70%	86.33%
CHEMBL2708	Q16584	Mitogen-activated protein kinase kinase kinase 11	90.65%	81.14%
CHEMBL2581	P07339	Cathepsin D	88.29%	98.95%
CHEMBL3192	Q9BY41	Histone deacetylase 8	86.15%	93.99%
CHEMBL4208	P20618	Proteasome component C5	85.19%	90.00%
CHEMBL2535	P11166	Glucose transporter	84.31%	98.75%
CHEMBL2803	P43403	Tyrosine-protein kinase ZAP-70	83.08%	82.50%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	81.31%	96.67%
CHEMBL1937	Q92769	Histone deacetylase 2	80.91%	94.75%

Plants that contains it

• Menispermum dauricum

Cross-Links

• PubChem: 11130596
• NPASS: NPC89190