Speradine H

Details

• Internal ID: 5b225ee2-96d3-42cb-a667-53e778b7f750
• Taxonomy: Organoheterocyclic compounds > Isoindoles and derivatives > Isoindolines > Isoindolones
• IUPAC Name: 5,5,13-trimethyl-4-(3-oxobutanoyl)-4,13-diazatetracyclo[6.6.1.02,6.012,15]pentadeca-1(15),2(6),7,9,11-pentaene-3,14-dione
• InChI: InChI=1S/C20H18N2O4/c1-10(23)8-14(24)22-19(26)16-12(20(22,2)3)9-11-6-5-7-13-15(11)17(16)18(25)21(13)4/h5-7,9H,8H2,1-4H3
• InChI Key: QOMBZTMIYJDJFP-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₁₈N₂O₄
• Molecular Weight: 350.40 g/mol
• Exact Mass: 350.12665706 g/mol
• Topological Polar Surface Area (TPSA): 74.80 Ų
• XlogP: 1.50
• Atomic LogP (AlogP): 2.63
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9620	96.20%
Caco-2	+	0.7834	78.34%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.7574	75.74%
OATP2B1 inhibitior	-	0.8538	85.38%
OATP1B1 inhibitior	+	0.8561	85.61%
OATP1B3 inhibitior	+	0.9373	93.73%
MATE1 inhibitior	-	0.6600	66.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.8447	84.47%
P-glycoprotein inhibitior	-	0.6297	62.97%
P-glycoprotein substrate	+	0.5000	50.00%
CYP3A4 substrate	+	0.5706	57.06%
CYP2C9 substrate	-	0.8000	80.00%
CYP2D6 substrate	-	0.8543	85.43%
CYP3A4 inhibition	-	0.6393	63.93%
CYP2C9 inhibition	-	0.5426	54.26%
CYP2C19 inhibition	-	0.5267	52.67%
CYP2D6 inhibition	-	0.8858	88.58%
CYP1A2 inhibition	-	0.5088	50.88%
CYP2C8 inhibition	-	0.6883	68.83%
CYP inhibitory promiscuity	-	0.5092	50.92%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8000	80.00%
Carcinogenicity (trinary)	Non-required	0.4991	49.91%
Eye corrosion	-	0.9897	98.97%
Eye irritation	-	0.9496	94.96%
Skin irritation	-	0.8275	82.75%
Skin corrosion	-	0.9153	91.53%
Ames mutagenesis	+	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4599	45.99%
Micronuclear	+	0.6200	62.00%
Hepatotoxicity	+	0.6533	65.33%
skin sensitisation	-	0.8878	88.78%
Respiratory toxicity	+	0.7333	73.33%
Reproductive toxicity	+	0.6444	64.44%
Mitochondrial toxicity	+	0.7375	73.75%
Nephrotoxicity	-	0.7441	74.41%
Acute Oral Toxicity (c)	III	0.5723	57.23%
Estrogen receptor binding	+	0.6127	61.27%
Androgen receptor binding	+	0.6866	68.66%
Thyroid receptor binding	-	0.5719	57.19%
Glucocorticoid receptor binding	+	0.6137	61.37%
Aromatase binding	-	0.5193	51.93%
PPAR gamma	+	0.6319	63.19%
Honey bee toxicity	-	0.8963	89.63%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.6900	69.00%
Fish aquatic toxicity	+	0.8594	85.94%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	99.29%	83.82%
CHEMBL2581	P07339	Cathepsin D	97.94%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.82%	86.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.66%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.11%	96.09%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	90.10%	82.69%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.78%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.99%	95.56%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.99%	96.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.59%	94.00%
CHEMBL3959	P16083	Quinone reductase 2	83.75%	89.49%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.51%	89.00%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	83.05%	96.67%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.00%	94.45%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	81.12%	91.24%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139584147
• LOTUS: LTS0245539
• wikiData: Q77280164