Naseseazine B

Details

• Internal ID: 5e631c3f-4ff1-4dd5-8b68-9058f23fb0fd
• Taxonomy: Organoheterocyclic compounds > Indoles and derivatives > Pyrroloindoles
• IUPAC Name: (1S,4R,10R,12R)-12-[3-[[(3R,8aR)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]-1H-indol-6-yl]-2,8,19-triazapentacyclo[10.7.0.02,10.04,8.013,18]nonadeca-13,15,17-triene-3,9-dione
• InChI: InChI=1S/C32H32N6O4/c39-27-24-7-3-11-36(24)28(40)23(34-27)13-17-16-33-22-14-18(9-10-19(17)22)32-15-26-29(41)37-12-4-8-25(37)30(42)38(26)31(32)35-21-6-2-1-5-20(21)32/h1-2,5-6,9-10,14,16,23-26,31,33,35H,3-4,7-8,11-13,15H2,(H,34,39)/t23-,24-,25-,26-,31+,32-/m1/s1
• InChI Key: SUNBJXDNKYSACE-MWMQKBGASA-N
• Popularity: 6 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₃₂N₆O₄
• Molecular Weight: 564.60 g/mol
• Exact Mass: 564.24850352 g/mol
• Topological Polar Surface Area (TPSA): 118.00 Ų
• XlogP: 2.70
• Atomic LogP (AlogP): 1.84
• H-Bond Acceptor: 5
• H-Bond Donor: 3
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9577	95.77%
Caco-2	-	0.8397	83.97%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.8055	80.55%
OATP2B1 inhibitior	-	0.8556	85.56%
OATP1B1 inhibitior	+	0.8750	87.50%
OATP1B3 inhibitior	+	0.9378	93.78%
MATE1 inhibitior	-	0.6800	68.00%
OCT2 inhibitior	-	0.6608	66.08%
BSEP inhibitior	+	0.9755	97.55%
P-glycoprotein inhibitior	+	0.8472	84.72%
P-glycoprotein substrate	+	0.7523	75.23%
CYP3A4 substrate	+	0.6880	68.80%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8147	81.47%
CYP3A4 inhibition	+	0.6407	64.07%
CYP2C9 inhibition	+	0.6932	69.32%
CYP2C19 inhibition	+	0.5168	51.68%
CYP2D6 inhibition	-	0.7259	72.59%
CYP1A2 inhibition	+	0.5496	54.96%
CYP2C8 inhibition	+	0.5671	56.71%
CYP inhibitory promiscuity	+	0.7069	70.69%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.6648	66.48%
Eye corrosion	-	0.9916	99.16%
Eye irritation	-	0.9547	95.47%
Skin irritation	-	0.7766	77.66%
Skin corrosion	-	0.9470	94.70%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3966	39.66%
Micronuclear	+	0.8700	87.00%
Hepatotoxicity	-	0.5625	56.25%
skin sensitisation	-	0.8936	89.36%
Respiratory toxicity	+	0.8667	86.67%
Reproductive toxicity	+	0.8556	85.56%
Mitochondrial toxicity	+	0.9625	96.25%
Nephrotoxicity	+	0.5373	53.73%
Acute Oral Toxicity (c)	III	0.5260	52.60%
Estrogen receptor binding	+	0.8051	80.51%
Androgen receptor binding	+	0.7426	74.26%
Thyroid receptor binding	+	0.5421	54.21%
Glucocorticoid receptor binding	+	0.6268	62.68%
Aromatase binding	+	0.5676	56.76%
PPAR gamma	+	0.7073	70.73%
Honey bee toxicity	-	0.7894	78.94%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	+	0.5600	56.00%
Fish aquatic toxicity	+	0.7735	77.35%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.26%	91.11%
CHEMBL3524	P56524	Histone deacetylase 4	99.18%	92.97%
CHEMBL2581	P07339	Cathepsin D	98.33%	98.95%
CHEMBL1914	P06276	Butyrylcholinesterase	97.07%	95.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.87%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.09%	96.09%
CHEMBL1937	Q92769	Histone deacetylase 2	95.95%	94.75%
CHEMBL1902	P62942	FK506-binding protein 1A	95.43%	97.05%
CHEMBL217	P14416	Dopamine D2 receptor	94.20%	95.62%
CHEMBL228	P31645	Serotonin transporter	94.13%	95.51%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.69%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.41%	97.09%
CHEMBL3155	P34969	Serotonin 7 (5-HT7) receptor	92.80%	90.71%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	92.79%	93.40%
CHEMBL1951	P21397	Monoamine oxidase A	92.21%	91.49%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.19%	94.45%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	92.18%	93.03%
CHEMBL3310	Q96DB2	Histone deacetylase 11	91.77%	88.56%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	91.46%	97.64%
CHEMBL5608	Q16288	NT-3 growth factor receptor	91.08%	95.89%
CHEMBL2095226	P05556	Integrin alpha-5/beta-1	91.04%	96.39%
CHEMBL204	P00734	Thrombin	89.85%	96.01%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	88.92%	94.62%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	88.66%	89.62%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	88.60%	82.69%
CHEMBL238	Q01959	Dopamine transporter	88.53%	95.88%
CHEMBL213	P08588	Beta-1 adrenergic receptor	87.71%	95.56%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	85.65%	82.38%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	84.57%	93.04%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.72%	92.62%
CHEMBL4531	P17931	Galectin-3	83.24%	96.90%
CHEMBL333	P08253	Matrix metalloproteinase-2	82.88%	96.31%
CHEMBL3384	Q16512	Protein kinase N1	82.86%	80.71%
CHEMBL241	Q14432	Phosphodiesterase 3A	82.41%	92.94%
CHEMBL255	P29275	Adenosine A2b receptor	82.24%	98.59%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.96%	89.00%
CHEMBL5203	P33316	dUTP pyrophosphatase	81.83%	99.18%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	81.77%	90.93%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.23%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.17%	99.23%
CHEMBL264	Q9Y5N1	Histamine H3 receptor	80.96%	91.43%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	80.53%	90.24%
CHEMBL2535	P11166	Glucose transporter	80.29%	98.75%
CHEMBL5103	Q969S8	Histone deacetylase 10	80.09%	90.08%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 44250086
• LOTUS: LTS0155572
• wikiData: Q77370451