Auranomide B

Details

• Internal ID: 8deda88b-78fd-4c11-bfea-d37fda7baedd
• Taxonomy: Organoheterocyclic compounds > Diazanaphthalenes > Benzodiazines > Quinazolines
• IUPAC Name: methyl 2-[2-[(2S)-5-amino-3,4-dihydro-2H-pyrrol-2-yl]-4-oxoquinazolin-3-yl]benzoate
• InChI: InChI=1S/C20H18N4O3/c1-27-20(26)13-7-3-5-9-16(13)24-18(15-10-11-17(21)22-15)23-14-8-4-2-6-12(14)19(24)25/h2-9,15H,10-11H2,1H3,(H2,21,22)/t15-/m0/s1
• InChI Key: YRDOREWIUUVFFE-HNNXBMFYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₁₈N₄O₃
• Molecular Weight: 362.40 g/mol
• Exact Mass: 362.13789045 g/mol
• Topological Polar Surface Area (TPSA): 97.40 Ų
• XlogP: 1.40
• Atomic LogP (AlogP): 2.36
• H-Bond Acceptor: 7
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9869	98.69%
Caco-2	-	0.5977	59.77%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Mitochondria	0.5354	53.54%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9208	92.08%
OATP1B3 inhibitior	+	0.9397	93.97%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.6642	66.42%
BSEP inhibitior	+	0.6511	65.11%
P-glycoprotein inhibitior	+	0.6510	65.10%
P-glycoprotein substrate	-	0.5988	59.88%
CYP3A4 substrate	+	0.6371	63.71%
CYP2C9 substrate	-	0.5808	58.08%
CYP2D6 substrate	-	0.8774	87.74%
CYP3A4 inhibition	+	0.6273	62.73%
CYP2C9 inhibition	-	0.7716	77.16%
CYP2C19 inhibition	-	0.5152	51.52%
CYP2D6 inhibition	-	0.6579	65.79%
CYP1A2 inhibition	+	0.7487	74.87%
CYP2C8 inhibition	+	0.7292	72.92%
CYP inhibitory promiscuity	-	0.6210	62.10%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.5499	54.99%
Eye corrosion	-	0.9878	98.78%
Eye irritation	-	0.9945	99.45%
Skin irritation	-	0.8013	80.13%
Skin corrosion	-	0.9460	94.60%
Ames mutagenesis	+	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7247	72.47%
Micronuclear	+	0.8800	88.00%
Hepatotoxicity	+	0.6573	65.73%
skin sensitisation	-	0.8936	89.36%
Respiratory toxicity	+	0.7889	78.89%
Reproductive toxicity	+	0.9111	91.11%
Mitochondrial toxicity	+	0.9625	96.25%
Nephrotoxicity	+	0.4742	47.42%
Acute Oral Toxicity (c)	III	0.5556	55.56%
Estrogen receptor binding	+	0.6888	68.88%
Androgen receptor binding	-	0.5318	53.18%
Thyroid receptor binding	+	0.6274	62.74%
Glucocorticoid receptor binding	+	0.7528	75.28%
Aromatase binding	+	0.6345	63.45%
PPAR gamma	+	0.8008	80.08%
Honey bee toxicity	-	0.9386	93.86%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.6900	69.00%
Fish aquatic toxicity	+	0.7593	75.93%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.43%	96.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	95.22%	99.23%
CHEMBL2581	P07339	Cathepsin D	95.15%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.87%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.83%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.43%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.35%	86.33%
CHEMBL204	P00734	Thrombin	86.62%	96.01%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.98%	94.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.93%	95.50%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.67%	97.09%
CHEMBL340	P08684	Cytochrome P450 3A4	82.49%	91.19%
CHEMBL1951	P21397	Monoamine oxidase A	81.66%	91.49%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.62%	92.62%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139587499
• LOTUS: LTS0227857
• wikiData: Q77567622