5-Chloro-2-[2-(2-hydroxyethoxy)ethyl]-6a-methyl-3-(3-methylpent-1-enyl)-9-propanoylfuro[2,3-h]isoquinoline-6,8-dione

Details

• Internal ID: a6af7d3e-eda4-47f2-986a-2e19aa322de5
• Taxonomy: Organoheterocyclic compounds > Isoquinolines and derivatives > Isoquinolones and derivatives
• IUPAC Name: 5-chloro-2-[2-(2-hydroxyethoxy)ethyl]-6a-methyl-3-(3-methylpent-1-enyl)-9-propanoylfuro[2,3-h]isoquinoline-6,8-dione
• InChI: InChI=1S/C25H30ClNO6/c1-5-15(3)7-8-16-13-17-18(14-27(16)9-11-32-12-10-28)21-20(19(29)6-2)24(31)33-25(21,4)23(30)22(17)26/h7-8,13-15,28H,5-6,9-12H2,1-4H3
• InChI Key: HEYAIBWBZDUWFW-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₃₀ClNO₆
• Molecular Weight: 476.00 g/mol
• Exact Mass: 475.1761654 g/mol
• Topological Polar Surface Area (TPSA): 93.10 Ų
• XlogP: 2.80
• Atomic LogP (AlogP): 3.35
• H-Bond Acceptor: 7
• H-Bond Donor: 1
• Rotatable Bonds: 10

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9573	95.73%
Caco-2	+	0.5434	54.34%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Lysosomes	0.4340	43.40%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.7794	77.94%
OATP1B3 inhibitior	+	0.9137	91.37%
MATE1 inhibitior	-	0.9012	90.12%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	+	0.9638	96.38%
P-glycoprotein inhibitior	+	0.7487	74.87%
P-glycoprotein substrate	-	0.5309	53.09%
CYP3A4 substrate	+	0.7059	70.59%
CYP2C9 substrate	-	0.8096	80.96%
CYP2D6 substrate	-	0.8805	88.05%
CYP3A4 inhibition	+	0.5562	55.62%
CYP2C9 inhibition	-	0.8048	80.48%
CYP2C19 inhibition	-	0.7395	73.95%
CYP2D6 inhibition	-	0.7880	78.80%
CYP1A2 inhibition	-	0.7618	76.18%
CYP2C8 inhibition	+	0.6040	60.40%
CYP inhibitory promiscuity	-	0.6017	60.17%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.8600	86.00%
Carcinogenicity (trinary)	Danger	0.5324	53.24%
Eye corrosion	-	0.9821	98.21%
Eye irritation	-	0.9778	97.78%
Skin irritation	-	0.7241	72.41%
Skin corrosion	-	0.9155	91.55%
Ames mutagenesis	-	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3642	36.42%
Micronuclear	+	0.5900	59.00%
Hepatotoxicity	+	0.5375	53.75%
skin sensitisation	-	0.8380	83.80%
Respiratory toxicity	+	0.7000	70.00%
Reproductive toxicity	+	0.9222	92.22%
Mitochondrial toxicity	+	0.9625	96.25%
Nephrotoxicity	+	0.5993	59.93%
Acute Oral Toxicity (c)	III	0.6380	63.80%
Estrogen receptor binding	+	0.7615	76.15%
Androgen receptor binding	+	0.8161	81.61%
Thyroid receptor binding	+	0.6081	60.81%
Glucocorticoid receptor binding	+	0.8570	85.70%
Aromatase binding	+	0.7503	75.03%
PPAR gamma	+	0.6721	67.21%
Honey bee toxicity	-	0.7740	77.40%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	+	0.8785	87.85%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.61%	98.95%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	95.77%	86.92%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.23%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.88%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.69%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.36%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.41%	95.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	87.13%	96.00%
CHEMBL3401	O75469	Pregnane X receptor	87.13%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.67%	86.33%
CHEMBL4208	P20618	Proteasome component C5	82.98%	90.00%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	81.25%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162943046
• LOTUS: LTS0096588
• wikiData: Q104167781