Dysamide O

Details

• Internal ID: 46f8400a-1b37-48e5-b5ae-f1831f4ac3fe
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives
• IUPAC Name: (3S,6E)-1,4-dimethyl-3-[(2R)-3,3,3-trichloro-2-(hydroxymethyl)propyl]-6-[(2S)-3,3,3-trichloro-2-methylpropylidene]piperazine-2,5-dione
• SMILES (Canonical): CC(C=C1C(=O)N(C(C(=O)N1C)CC(CO)C(Cl)(Cl)Cl)C)C(Cl)(Cl)Cl
• SMILES (Isomeric): C[C@@H](/C=C/1\C(=O)N([C@H](C(=O)N1C)C[C@H](CO)C(Cl)(Cl)Cl)C)C(Cl)(Cl)Cl
• InChI: InChI=1S/C14H18Cl6N2O3/c1-7(13(15,16)17)4-9-11(24)22(3)10(12(25)21(9)2)5-8(6-23)14(18,19)20/h4,7-8,10,23H,5-6H2,1-3H3/b9-4+/t7-,8+,10-/m0/s1
• InChI Key: GDHLAVHINSNNNB-JECZYSCISA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₈Cl₆N₂O₃
• Molecular Weight: 475.00 g/mol
• Exact Mass: 473.941908 g/mol
• Topological Polar Surface Area (TPSA): 60.80 Ų
• XlogP: 3.80
• Atomic LogP (AlogP): 3.54
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9716	97.16%
Caco-2	-	0.6008	60.08%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.7192	71.92%
OATP2B1 inhibitior	-	0.8579	85.79%
OATP1B1 inhibitior	+	0.9214	92.14%
OATP1B3 inhibitior	+	0.9363	93.63%
MATE1 inhibitior	-	0.8012	80.12%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.7723	77.23%
P-glycoprotein inhibitior	-	0.8275	82.75%
P-glycoprotein substrate	-	0.7628	76.28%
CYP3A4 substrate	+	0.5354	53.54%
CYP2C9 substrate	+	0.6077	60.77%
CYP2D6 substrate	-	0.8940	89.40%
CYP3A4 inhibition	-	0.8071	80.71%
CYP2C9 inhibition	-	0.8026	80.26%
CYP2C19 inhibition	-	0.7036	70.36%
CYP2D6 inhibition	-	0.9245	92.45%
CYP1A2 inhibition	-	0.7963	79.63%
CYP2C8 inhibition	-	0.9045	90.45%
CYP inhibitory promiscuity	-	0.9408	94.08%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.7434	74.34%
Carcinogenicity (trinary)	Non-required	0.6321	63.21%
Eye corrosion	-	0.9771	97.71%
Eye irritation	-	0.9736	97.36%
Skin irritation	-	0.7288	72.88%
Skin corrosion	-	0.9018	90.18%
Ames mutagenesis	+	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7135	71.35%
Micronuclear	+	0.6700	67.00%
Hepatotoxicity	-	0.5750	57.50%
skin sensitisation	-	0.8413	84.13%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	+	0.5169	51.69%
Acute Oral Toxicity (c)	III	0.5716	57.16%
Estrogen receptor binding	+	0.6397	63.97%
Androgen receptor binding	-	0.5140	51.40%
Thyroid receptor binding	+	0.7478	74.78%
Glucocorticoid receptor binding	+	0.5727	57.27%
Aromatase binding	-	0.5128	51.28%
PPAR gamma	+	0.7553	75.53%
Honey bee toxicity	-	0.8515	85.15%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.6900	69.00%
Fish aquatic toxicity	-	0.5188	51.88%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.42%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.09%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.83%	96.09%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	91.56%	89.34%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.84%	95.56%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	83.50%	96.47%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.97%	90.71%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	80.64%	86.92%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	80.25%	97.29%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10504733
• LOTUS: LTS0218308
• wikiData: Q105006718