Dysamide J

Details

• Internal ID: 6d015ca1-3e53-4b9d-9743-dd75c386622b
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives
• IUPAC Name: (3Z,6S)-3-(3,3-dichloro-2-methylprop-2-enylidene)-1,4-dimethyl-6-[(2S)-3,3,3-trichloro-2-methylpropyl]piperazine-2,5-dione
• InChI: InChI=1S/C14H17Cl5N2O2/c1-7(11(15)16)5-9-12(22)21(4)10(13(23)20(9)3)6-8(2)14(17,18)19/h5,8,10H,6H2,1-4H3/b9-5-/t8-,10-/m0/s1
• InChI Key: GSTRDEBFQFLBIV-FMDAWORTSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₇Cl₅N₂O₂
• Molecular Weight: 422.60 g/mol
• Exact Mass: 421.970316 g/mol
• Topological Polar Surface Area (TPSA): 40.60 Ų
• XlogP: 5.10
• Atomic LogP (AlogP): 4.27
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9778	97.78%
Caco-2	+	0.6960	69.60%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.5730	57.30%
OATP2B1 inhibitior	-	0.8569	85.69%
OATP1B1 inhibitior	+	0.9111	91.11%
OATP1B3 inhibitior	+	0.9382	93.82%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.6960	69.60%
P-glycoprotein inhibitior	-	0.8490	84.90%
P-glycoprotein substrate	-	0.6808	68.08%
CYP3A4 substrate	+	0.5679	56.79%
CYP2C9 substrate	+	0.5979	59.79%
CYP2D6 substrate	-	0.8838	88.38%
CYP3A4 inhibition	-	0.8097	80.97%
CYP2C9 inhibition	-	0.6723	67.23%
CYP2C19 inhibition	-	0.6062	60.62%
CYP2D6 inhibition	-	0.9156	91.56%
CYP1A2 inhibition	-	0.7647	76.47%
CYP2C8 inhibition	-	0.9152	91.52%
CYP inhibitory promiscuity	-	0.7233	72.33%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7132	71.32%
Carcinogenicity (trinary)	Non-required	0.5903	59.03%
Eye corrosion	-	0.9698	96.98%
Eye irritation	-	0.9597	95.97%
Skin irritation	-	0.6943	69.43%
Skin corrosion	-	0.8499	84.99%
Ames mutagenesis	+	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7736	77.36%
Micronuclear	+	0.6000	60.00%
Hepatotoxicity	+	0.6301	63.01%
skin sensitisation	-	0.8210	82.10%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	+	0.6667	66.67%
Mitochondrial toxicity	+	0.6875	68.75%
Nephrotoxicity	+	0.5552	55.52%
Acute Oral Toxicity (c)	III	0.6025	60.25%
Estrogen receptor binding	+	0.7978	79.78%
Androgen receptor binding	-	0.5000	50.00%
Thyroid receptor binding	+	0.7729	77.29%
Glucocorticoid receptor binding	+	0.6984	69.84%
Aromatase binding	+	0.6352	63.52%
PPAR gamma	+	0.7300	73.00%
Honey bee toxicity	-	0.7759	77.59%
Biodegradation	-	0.9750	97.50%
Crustacea aquatic toxicity	+	0.5400	54.00%
Fish aquatic toxicity	+	0.6954	69.54%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.80%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.58%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.37%	97.25%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	90.43%	89.34%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.49%	95.56%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	85.83%	93.00%
CHEMBL5103	Q969S8	Histone deacetylase 10	83.89%	90.08%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.14%	85.14%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	80.70%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10598334
• LOTUS: LTS0207109
• wikiData: Q105017760