Monomargine

Details

• Internal ID: 64c9b340-1545-448b-85d6-bda6dd029168
• Taxonomy: Benzenoids > Indenes and isoindenes > Indenoazepines
• IUPAC Name: 3,12-diazatetracyclo[8.7.0.02,8.011,15]heptadeca-1(10),2,5,7,11(15),13,16-heptaene-4,9-dione
• SMILES (Canonical): C1=CC(=O)N=C2C3=C(C4=C(C=C3)C=CN4)C(=O)C2=C1
• SMILES (Isomeric): C1=CC(=O)N=C2C3=C(C4=C(C=C3)C=CN4)C(=O)C2=C1
• InChI: InChI=1S/C15H8N2O2/c18-11-3-1-2-10-14(17-11)9-5-4-8-6-7-16-13(8)12(9)15(10)19/h1-7,16H
• InChI Key: RXYBNWADCFEVRL-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₈N₂O₂
• Molecular Weight: 248.24 g/mol
• Exact Mass: 248.058577502 g/mol
• Topological Polar Surface Area (TPSA): 62.30 Ų
• XlogP: 2.20
• Atomic LogP (AlogP): 2.13
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

• CHEMBL488748

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.5000	50.00%
Blood Brain Barrier	+	0.8879	88.79%
Human oral bioavailability	+	0.7571	75.71%
Subcellular localzation	Mitochondria	0.8146	81.46%
OATP2B1 inhibitior	-	0.8630	86.30%
OATP1B1 inhibitior	+	0.9430	94.30%
OATP1B3 inhibitior	+	0.9538	95.38%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.6269	62.69%
P-glycoprotein inhibitior	-	0.8979	89.79%
P-glycoprotein substrate	-	0.8362	83.62%
CYP3A4 substrate	-	0.5329	53.29%
CYP2C9 substrate	-	0.6063	60.63%
CYP2D6 substrate	-	0.8652	86.52%
CYP3A4 inhibition	-	0.8803	88.03%
CYP2C9 inhibition	-	0.9021	90.21%
CYP2C19 inhibition	-	0.9406	94.06%
CYP2D6 inhibition	-	0.8098	80.98%
CYP1A2 inhibition	+	0.8009	80.09%
CYP2C8 inhibition	-	0.7412	74.12%
CYP inhibitory promiscuity	-	0.8802	88.02%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9161	91.61%
Carcinogenicity (trinary)	Non-required	0.5830	58.30%
Eye corrosion	-	0.9837	98.37%
Eye irritation	-	0.7824	78.24%
Skin irritation	-	0.8107	81.07%
Skin corrosion	-	0.9698	96.98%
Ames mutagenesis	+	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8066	80.66%
Micronuclear	+	0.8500	85.00%
Hepatotoxicity	+	0.5750	57.50%
skin sensitisation	-	0.8833	88.33%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	-	0.5000	50.00%
Mitochondrial toxicity	-	0.6125	61.25%
Nephrotoxicity	+	0.7682	76.82%
Acute Oral Toxicity (c)	III	0.6552	65.52%
Estrogen receptor binding	+	0.8799	87.99%
Androgen receptor binding	+	0.8209	82.09%
Thyroid receptor binding	+	0.6458	64.58%
Glucocorticoid receptor binding	+	0.8316	83.16%
Aromatase binding	+	0.8903	89.03%
PPAR gamma	+	0.8170	81.70%
Honey bee toxicity	-	0.9109	91.09%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	-	0.6283	62.83%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.29%	98.95%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	93.48%	96.67%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.67%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.76%	99.23%
CHEMBL1937	Q92769	Histone deacetylase 2	89.37%	94.75%
CHEMBL4040	P28482	MAP kinase ERK2	89.19%	83.82%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	88.71%	93.03%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.30%	94.00%
CHEMBL2708	Q16584	Mitogen-activated protein kinase kinase kinase 11	85.51%	81.14%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	85.34%	96.38%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.55%	86.33%
CHEMBL255	P29275	Adenosine A2b receptor	84.44%	98.59%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	84.42%	82.69%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	82.13%	83.10%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 135427687
• LOTUS: LTS0065025
• wikiData: Q104399788