Dysamide D

Details

• Internal ID: 8d4ec575-02cc-4fd1-8394-552b7ada6093
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives
• IUPAC Name: (3S,6S)-3-[(2S)-3,3-dichloro-2-methylpropyl]-1,4-dimethyl-6-[(2S)-3,3,3-trichloro-2-methylpropyl]piperazine-2,5-dione
• InChI: InChI=1S/C14H21Cl5N2O2/c1-7(11(15)16)5-9-12(22)21(4)10(13(23)20(9)3)6-8(2)14(17,18)19/h7-11H,5-6H2,1-4H3/t7-,8-,9-,10-/m0/s1
• InChI Key: UTEKGWWXPYZXIW-XKNYDFJKSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₁Cl₅N₂O₂
• Molecular Weight: 426.60 g/mol
• Exact Mass: 426.001616 g/mol
• Topological Polar Surface Area (TPSA): 40.60 Ų
• XlogP: 4.60
• Atomic LogP (AlogP): 3.88
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 5

Synonyms

• SCHEMBL17928292
• UTEKGWWXPYZXIW-XKNYDFJKSA-N

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9636	96.36%
Caco-2	-	0.5134	51.34%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.5290	52.90%
OATP2B1 inhibitior	-	0.8537	85.37%
OATP1B1 inhibitior	+	0.9372	93.72%
OATP1B3 inhibitior	+	0.9423	94.23%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.9113	91.13%
P-glycoprotein inhibitior	-	0.8030	80.30%
P-glycoprotein substrate	-	0.8385	83.85%
CYP3A4 substrate	-	0.5434	54.34%
CYP2C9 substrate	-	0.5963	59.63%
CYP2D6 substrate	-	0.8658	86.58%
CYP3A4 inhibition	-	0.9042	90.42%
CYP2C9 inhibition	-	0.8226	82.26%
CYP2C19 inhibition	-	0.7402	74.02%
CYP2D6 inhibition	-	0.9399	93.99%
CYP1A2 inhibition	-	0.8921	89.21%
CYP2C8 inhibition	-	0.9757	97.57%
CYP inhibitory promiscuity	-	0.9255	92.55%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7032	70.32%
Carcinogenicity (trinary)	Non-required	0.6756	67.56%
Eye corrosion	-	0.9645	96.45%
Eye irritation	-	0.9489	94.89%
Skin irritation	-	0.6514	65.14%
Skin corrosion	-	0.7743	77.43%
Ames mutagenesis	+	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6893	68.93%
Micronuclear	+	0.5900	59.00%
Hepatotoxicity	+	0.7250	72.50%
skin sensitisation	-	0.8403	84.03%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	+	0.6333	63.33%
Mitochondrial toxicity	+	0.6962	69.62%
Nephrotoxicity	+	0.6911	69.11%
Acute Oral Toxicity (c)	III	0.6205	62.05%
Estrogen receptor binding	+	0.7369	73.69%
Androgen receptor binding	+	0.6234	62.34%
Thyroid receptor binding	+	0.7497	74.97%
Glucocorticoid receptor binding	-	0.4902	49.02%
Aromatase binding	-	0.5503	55.03%
PPAR gamma	-	0.6282	62.82%
Honey bee toxicity	-	0.8581	85.81%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	-	0.6682	66.82%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.51%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.66%	97.25%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	89.36%	89.34%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.97%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.51%	95.56%
CHEMBL1978	P11511	Cytochrome P450 19A1	83.46%	91.76%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.86%	90.71%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10550375
• LOTUS: LTS0219435
• wikiData: Q105278728