Dysamide L

Details

• Internal ID: 7bebab39-88e4-49db-a581-27dd485e413c
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives
• IUPAC Name: (3S,6Z)-3-[(2S)-3,3-dichloro-2-methylpropyl]-1,4-dimethyl-6-[(2S)-3,3,3-trichloro-2-methylpropylidene]piperazine-2,5-dione
• InChI: InChI=1S/C14H19Cl5N2O2/c1-7(11(15)16)5-9-12(22)21(4)10(13(23)20(9)3)6-8(2)14(17,18)19/h6-9,11H,5H2,1-4H3/b10-6-/t7-,8-,9-/m0/s1
• InChI Key: XYRSDRQEWZIHGT-FHWSAXHRSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₉Cl₅N₂O₂
• Molecular Weight: 424.60 g/mol
• Exact Mass: 423.985966 g/mol
• Topological Polar Surface Area (TPSA): 40.60 Ų
• XlogP: 4.50
• Atomic LogP (AlogP): 4.01
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

• (3S,6Z)-3-[(2S)-3,3-dichloro-2-methylpropyl]-1,4-dimethyl-6-[(2S)-3,3,3-trichloro-2-methylpropylidene]piperazine-2,5-dione
• (3S,6Z)-3-((2S)-3,3-dichloro-2-methylpropyl)-1,4-dimethyl-6-((2S)-3,3,3-trichloro-2-methylpropylidene)piperazine-2,5-dione
• RefChem:136057
• 213817-95-9

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9791	97.91%
Caco-2	+	0.5855	58.55%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	+	0.7143	71.43%
Subcellular localzation	Mitochondria	0.5850	58.50%
OATP2B1 inhibitior	-	0.8575	85.75%
OATP1B1 inhibitior	+	0.9135	91.35%
OATP1B3 inhibitior	+	0.9390	93.90%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.7907	79.07%
P-glycoprotein inhibitior	-	0.8123	81.23%
P-glycoprotein substrate	-	0.7489	74.89%
CYP3A4 substrate	+	0.5133	51.33%
CYP2C9 substrate	+	0.6156	61.56%
CYP2D6 substrate	-	0.8988	89.88%
CYP3A4 inhibition	-	0.8085	80.85%
CYP2C9 inhibition	-	0.7329	73.29%
CYP2C19 inhibition	-	0.6345	63.45%
CYP2D6 inhibition	-	0.9269	92.69%
CYP1A2 inhibition	-	0.8011	80.11%
CYP2C8 inhibition	-	0.8621	86.21%
CYP inhibitory promiscuity	-	0.7708	77.08%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7032	70.32%
Carcinogenicity (trinary)	Non-required	0.6011	60.11%
Eye corrosion	-	0.9676	96.76%
Eye irritation	-	0.9632	96.32%
Skin irritation	-	0.6775	67.75%
Skin corrosion	-	0.8292	82.92%
Ames mutagenesis	+	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7722	77.22%
Micronuclear	+	0.6000	60.00%
Hepatotoxicity	+	0.7250	72.50%
skin sensitisation	-	0.8253	82.53%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.6333	63.33%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	+	0.6347	63.47%
Acute Oral Toxicity (c)	III	0.5865	58.65%
Estrogen receptor binding	+	0.5418	54.18%
Androgen receptor binding	+	0.5205	52.05%
Thyroid receptor binding	+	0.7588	75.88%
Glucocorticoid receptor binding	-	0.5228	52.28%
Aromatase binding	-	0.5135	51.35%
PPAR gamma	+	0.5634	56.34%
Honey bee toxicity	-	0.7373	73.73%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.6300	63.00%
Fish aquatic toxicity	-	0.3739	37.39%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.04%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.28%	97.25%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	91.54%	89.34%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.77%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.62%	96.09%
CHEMBL333	P08253	Matrix metalloproteinase-2	85.14%	96.31%
CHEMBL5103	Q969S8	Histone deacetylase 10	83.44%	90.08%
CHEMBL3869	P50281	Matrix metalloproteinase 14	82.98%	93.10%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.81%	90.71%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	82.23%	96.47%
CHEMBL321	P14780	Matrix metalloproteinase 9	80.60%	92.12%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.22%	86.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10693629
• LOTUS: LTS0166184
• wikiData: Q105344640