2-amino-N-[3-(dichloromethyl)-6,8-dihydroxy-3-methyl-1-oxo-4a,5,6,7-tetrahydro-4H-isochromen-4-yl]propanamide

Details

• Internal ID: ada711fe-9cc1-42ce-9ffa-fdfd43579a06
• Taxonomy: Organoheterocyclic compounds > Benzopyrans
• IUPAC Name: 2-amino-N-[3-(dichloromethyl)-6,8-dihydroxy-3-methyl-1-oxo-4a,5,6,7-tetrahydro-4H-isochromen-4-yl]propanamide
• InChI: InChI=1S/C14H20Cl2N2O5/c1-5(17)11(21)18-10-7-3-6(19)4-8(20)9(7)12(22)23-14(10,2)13(15)16/h5-7,10,13,19-20H,3-4,17H2,1-2H3,(H,18,21)
• InChI Key: JSRXKUDJDNEKAW-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₀Cl₂N₂O₅
• Molecular Weight: 367.20 g/mol
• Exact Mass: 366.0749271 g/mol
• Topological Polar Surface Area (TPSA): 122.00 Ų
• XlogP: 0.60
• Atomic LogP (AlogP): 0.52
• H-Bond Acceptor: 6
• H-Bond Donor: 4
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8148	81.48%
Caco-2	-	0.6074	60.74%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	+	0.6857	68.57%
Subcellular localzation	Mitochondria	0.4665	46.65%
OATP2B1 inhibitior	-	0.8558	85.58%
OATP1B1 inhibitior	+	0.8629	86.29%
OATP1B3 inhibitior	+	0.9441	94.41%
MATE1 inhibitior	-	0.8846	88.46%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.9018	90.18%
P-glycoprotein inhibitior	-	0.8239	82.39%
P-glycoprotein substrate	+	0.7356	73.56%
CYP3A4 substrate	+	0.6203	62.03%
CYP2C9 substrate	-	0.8032	80.32%
CYP2D6 substrate	-	0.8440	84.40%
CYP3A4 inhibition	-	0.9318	93.18%
CYP2C9 inhibition	-	0.8029	80.29%
CYP2C19 inhibition	-	0.7840	78.40%
CYP2D6 inhibition	-	0.8986	89.86%
CYP1A2 inhibition	-	0.8235	82.35%
CYP2C8 inhibition	-	0.7299	72.99%
CYP inhibitory promiscuity	-	0.8778	87.78%
UGT catelyzed	+	0.5362	53.62%
Carcinogenicity (binary)	-	0.8600	86.00%
Carcinogenicity (trinary)	Danger	0.4666	46.66%
Eye corrosion	-	0.9847	98.47%
Eye irritation	-	0.9838	98.38%
Skin irritation	-	0.7410	74.10%
Skin corrosion	-	0.9206	92.06%
Ames mutagenesis	-	0.5537	55.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.4917	49.17%
Micronuclear	+	0.8100	81.00%
Hepatotoxicity	+	0.6374	63.74%
skin sensitisation	-	0.8357	83.57%
Respiratory toxicity	+	0.8111	81.11%
Reproductive toxicity	+	0.9778	97.78%
Mitochondrial toxicity	+	0.8875	88.75%
Nephrotoxicity	+	0.7375	73.75%
Acute Oral Toxicity (c)	III	0.5056	50.56%
Estrogen receptor binding	+	0.6889	68.89%
Androgen receptor binding	+	0.5596	55.96%
Thyroid receptor binding	+	0.6932	69.32%
Glucocorticoid receptor binding	+	0.6958	69.58%
Aromatase binding	-	0.5270	52.70%
PPAR gamma	-	0.5479	54.79%
Honey bee toxicity	-	0.8305	83.05%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	+	0.8191	81.91%

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	99.10%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.04%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.84%	96.09%
CHEMBL299	P17252	Protein kinase C alpha	93.76%	98.03%
CHEMBL2581	P07339	Cathepsin D	93.16%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.65%	97.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	91.64%	96.61%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	90.34%	96.77%
CHEMBL221	P23219	Cyclooxygenase-1	90.07%	90.17%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	88.82%	96.95%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	88.11%	95.58%
CHEMBL236	P41143	Delta opioid receptor	86.43%	99.35%
CHEMBL226	P30542	Adenosine A1 receptor	86.00%	95.93%
CHEMBL340	P08684	Cytochrome P450 3A4	84.40%	91.19%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.90%	93.56%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	83.75%	83.10%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	83.49%	89.34%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.14%	95.56%
CHEMBL2413	P32246	C-C chemokine receptor type 1	83.06%	89.50%
CHEMBL3038469	P24941	CDK2/Cyclin A	82.73%	91.38%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	82.21%	93.03%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	82.17%	91.07%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.81%	90.71%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.60%	97.25%
CHEMBL3401	O75469	Pregnane X receptor	81.08%	94.73%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.81%	95.89%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	80.73%	95.71%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.54%	85.14%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 54750673
• LOTUS: LTS0063104
• wikiData: Q105134542