5-[3a-(4-methoxy-4-oxobutanoyl)-6,7-dimethyl-1-(2-methylpropyl)-3-oxo-2,4,7,7a-tetrahydro-1H-isoindol-4-yl]-4-methylpent-4-enoic acid

Details

• Internal ID: 6874a840-1580-4d1e-bab5-11da9b1a7d83
• Taxonomy: Organoheterocyclic compounds > Isoindoles and derivatives > Isoindolines > Isoindolones
• IUPAC Name: 5-[3a-(4-methoxy-4-oxobutanoyl)-6,7-dimethyl-1-(2-methylpropyl)-3-oxo-2,4,7,7a-tetrahydro-1H-isoindol-4-yl]-4-methylpent-4-enoic acid
• InChI: InChI=1S/C25H37NO6/c1-14(2)11-19-23-17(5)16(4)13-18(12-15(3)7-9-21(28)29)25(23,24(31)26-19)20(27)8-10-22(30)32-6/h12-14,17-19,23H,7-11H2,1-6H3,(H,26,31)(H,28,29)
• InChI Key: WXMBEWOWWVNEJV-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₃₇NO₆
• Molecular Weight: 447.60 g/mol
• Exact Mass: 447.26208790 g/mol
• Topological Polar Surface Area (TPSA): 110.00 Ų
• XlogP: 3.00
• Atomic LogP (AlogP): 3.68
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 10

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9840	98.40%
Caco-2	-	0.5547	55.47%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.6186	61.86%
OATP2B1 inhibitior	-	0.8585	85.85%
OATP1B1 inhibitior	+	0.8004	80.04%
OATP1B3 inhibitior	+	0.9134	91.34%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.7322	73.22%
BSEP inhibitior	+	0.8516	85.16%
P-glycoprotein inhibitior	+	0.6081	60.81%
P-glycoprotein substrate	+	0.6164	61.64%
CYP3A4 substrate	+	0.6243	62.43%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8753	87.53%
CYP3A4 inhibition	-	0.8503	85.03%
CYP2C9 inhibition	-	0.7263	72.63%
CYP2C19 inhibition	-	0.8214	82.14%
CYP2D6 inhibition	-	0.9439	94.39%
CYP1A2 inhibition	-	0.7947	79.47%
CYP2C8 inhibition	-	0.6598	65.98%
CYP inhibitory promiscuity	-	0.6364	63.64%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.5071	50.71%
Eye corrosion	-	0.9911	99.11%
Eye irritation	-	0.9542	95.42%
Skin irritation	-	0.7316	73.16%
Skin corrosion	-	0.9131	91.31%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4439	44.39%
Micronuclear	+	0.6100	61.00%
Hepatotoxicity	+	0.5754	57.54%
skin sensitisation	-	0.8482	84.82%
Respiratory toxicity	+	0.7444	74.44%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	+	0.8500	85.00%
Nephrotoxicity	-	0.8930	89.30%
Acute Oral Toxicity (c)	III	0.4431	44.31%
Estrogen receptor binding	+	0.6957	69.57%
Androgen receptor binding	+	0.6279	62.79%
Thyroid receptor binding	+	0.6055	60.55%
Glucocorticoid receptor binding	+	0.7604	76.04%
Aromatase binding	+	0.6448	64.48%
PPAR gamma	+	0.6503	65.03%
Honey bee toxicity	-	0.7357	73.57%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	+	0.7691	76.91%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	98.40%	85.14%
CHEMBL2581	P07339	Cathepsin D	98.08%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.57%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.66%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.12%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.61%	95.56%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	86.63%	96.47%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.15%	90.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.94%	99.17%
CHEMBL221	P23219	Cyclooxygenase-1	85.92%	90.17%
CHEMBL3437	Q16853	Amine oxidase, copper containing	85.69%	94.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.55%	99.23%
CHEMBL340	P08684	Cytochrome P450 3A4	84.59%	91.19%
CHEMBL4227	P25090	Lipoxin A4 receptor	84.47%	100.00%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	84.43%	96.90%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.13%	86.33%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.73%	93.56%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	82.91%	89.34%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.90%	95.50%
CHEMBL213	P08588	Beta-1 adrenergic receptor	80.79%	95.56%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.65%	91.07%
CHEMBL3401	O75469	Pregnane X receptor	80.20%	94.73%
CHEMBL2964	P36507	Dual specificity mitogen-activated protein kinase kinase 2	80.10%	80.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162814175
• LOTUS: LTS0265094
• wikiData: Q104200722