Marinoazepinone A

Details

• Internal ID: 7657e556-a532-4303-8638-6957448e0a86
• Taxonomy: Organoheterocyclic compounds > Benzazepines
• IUPAC Name: 5-(4-hydroxyphenyl)-6-methyl-3,5-dihydropyrrolo[2,3-d][1]benzazepin-4-one
• SMILES (Canonical): CN1C(C(=O)C2=C(C=CN2)C3=CC=CC=C31)C4=CC=C(C=C4)O
• SMILES (Isomeric): CN1C(C(=O)C2=C(C=CN2)C3=CC=CC=C31)C4=CC=C(C=C4)O
• InChI: InChI=1S/C19H16N2O2/c1-21-16-5-3-2-4-14(16)15-10-11-20-17(15)19(23)18(21)12-6-8-13(22)9-7-12/h2-11,18,20,22H,1H3
• InChI Key: AVGNIFTUBAVXTR-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₁₆N₂O₂
• Molecular Weight: 304.30 g/mol
• Exact Mass: 304.121177757 g/mol
• Topological Polar Surface Area (TPSA): 56.30 Ų
• XlogP: 3.70
• Atomic LogP (AlogP): 3.76
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9934	99.34%
Caco-2	+	0.6852	68.52%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.7816	78.16%
OATP2B1 inhibitior	-	0.7124	71.24%
OATP1B1 inhibitior	+	0.8005	80.05%
OATP1B3 inhibitior	+	0.9349	93.49%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.7259	72.59%
P-glycoprotein inhibitior	-	0.7877	78.77%
P-glycoprotein substrate	-	0.7232	72.32%
CYP3A4 substrate	+	0.5549	55.49%
CYP2C9 substrate	-	0.8060	80.60%
CYP2D6 substrate	-	0.6920	69.20%
CYP3A4 inhibition	+	0.5227	52.27%
CYP2C9 inhibition	+	0.6776	67.76%
CYP2C19 inhibition	+	0.6570	65.70%
CYP2D6 inhibition	-	0.7033	70.33%
CYP1A2 inhibition	+	0.8556	85.56%
CYP2C8 inhibition	-	0.7488	74.88%
CYP inhibitory promiscuity	+	0.8833	88.33%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.4936	49.36%
Eye corrosion	-	0.9941	99.41%
Eye irritation	-	0.9540	95.40%
Skin irritation	-	0.8232	82.32%
Skin corrosion	-	0.9401	94.01%
Ames mutagenesis	-	0.5108	51.08%
Human Ether-a-go-go-Related Gene inhibition	-	0.5607	56.07%
Micronuclear	+	0.9100	91.00%
Hepatotoxicity	+	0.5250	52.50%
skin sensitisation	-	0.9118	91.18%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	+	0.6667	66.67%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	-	0.6893	68.93%
Acute Oral Toxicity (c)	III	0.6105	61.05%
Estrogen receptor binding	+	0.7622	76.22%
Androgen receptor binding	+	0.8694	86.94%
Thyroid receptor binding	+	0.6507	65.07%
Glucocorticoid receptor binding	+	0.8920	89.20%
Aromatase binding	+	0.8556	85.56%
PPAR gamma	+	0.8452	84.52%
Honey bee toxicity	-	0.9144	91.44%
Biodegradation	-	0.9750	97.50%
Crustacea aquatic toxicity	+	0.6700	67.00%
Fish aquatic toxicity	+	0.7455	74.55%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.34%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.35%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.32%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.90%	85.14%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	90.37%	82.69%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.60%	99.23%
CHEMBL2535	P11166	Glucose transporter	86.87%	98.75%
CHEMBL217	P14416	Dopamine D2 receptor	86.00%	95.62%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.48%	89.00%
CHEMBL4208	P20618	Proteasome component C5	84.06%	90.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.54%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.13%	91.11%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139586079
• LOTUS: LTS0178397
• wikiData: Q77498318