methyl (2S,4S)-5,5,5-trichloro-4-methyl-2-[methyl-[(E,5S)-6,6,6-trichloro-5-methylhex-2-enoyl]amino]pentanoate

Details

• Internal ID: a71ac0bb-a039-4ad5-b195-a7cbe4f639b5
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alpha amino acid esters
• IUPAC Name: methyl (2S,4S)-5,5,5-trichloro-4-methyl-2-[methyl-[(E,5S)-6,6,6-trichloro-5-methylhex-2-enoyl]amino]pentanoate
• InChI: InChI=1S/C15H21Cl6NO3/c1-9(14(16,17)18)6-5-7-12(23)22(3)11(13(24)25-4)8-10(2)15(19,20)21/h5,7,9-11H,6,8H2,1-4H3/b7-5+/t9-,10-,11-/m0/s1
• InChI Key: JMPKAYBAJGAMIR-GCNIAIERSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₁Cl₆NO₃
• Molecular Weight: 476.00 g/mol
• Exact Mass: 474.962310 g/mol
• Topological Polar Surface Area (TPSA): 46.60 Ų
• XlogP: 6.00
• Atomic LogP (AlogP): 5.34
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9471	94.71%
Caco-2	+	0.5103	51.03%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.6250	62.50%
OATP2B1 inhibitior	-	0.8564	85.64%
OATP1B1 inhibitior	+	0.9104	91.04%
OATP1B3 inhibitior	+	0.9414	94.14%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.6663	66.63%
P-glycoprotein inhibitior	-	0.7613	76.13%
P-glycoprotein substrate	-	0.7787	77.87%
CYP3A4 substrate	+	0.5736	57.36%
CYP2C9 substrate	-	0.5959	59.59%
CYP2D6 substrate	-	0.8968	89.68%
CYP3A4 inhibition	-	0.8465	84.65%
CYP2C9 inhibition	-	0.8352	83.52%
CYP2C19 inhibition	-	0.6560	65.60%
CYP2D6 inhibition	-	0.9239	92.39%
CYP1A2 inhibition	-	0.7404	74.04%
CYP2C8 inhibition	-	0.8809	88.09%
CYP inhibitory promiscuity	-	0.7455	74.55%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5463	54.63%
Carcinogenicity (trinary)	Non-required	0.5735	57.35%
Eye corrosion	-	0.8628	86.28%
Eye irritation	-	0.9438	94.38%
Skin irritation	-	0.6251	62.51%
Skin corrosion	-	0.7807	78.07%
Ames mutagenesis	+	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8112	81.12%
Micronuclear	-	0.6000	60.00%
Hepatotoxicity	+	0.6192	61.92%
skin sensitisation	-	0.8222	82.22%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	-	0.5444	54.44%
Mitochondrial toxicity	-	0.6413	64.13%
Nephrotoxicity	-	0.5826	58.26%
Acute Oral Toxicity (c)	III	0.5787	57.87%
Estrogen receptor binding	+	0.5783	57.83%
Androgen receptor binding	-	0.5205	52.05%
Thyroid receptor binding	+	0.5740	57.40%
Glucocorticoid receptor binding	-	0.4914	49.14%
Aromatase binding	-	0.6150	61.50%
PPAR gamma	+	0.6548	65.48%
Honey bee toxicity	-	0.7702	77.02%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	+	0.9127	91.27%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	96.20%	89.34%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.48%	96.09%
CHEMBL240	Q12809	HERG	91.93%	89.76%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.31%	99.17%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	88.97%	100.00%
CHEMBL3401	O75469	Pregnane X receptor	88.59%	94.73%
CHEMBL2581	P07339	Cathepsin D	87.34%	98.95%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	87.08%	98.75%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	85.34%	97.47%
CHEMBL3922	P50579	Methionine aminopeptidase 2	84.25%	97.28%
CHEMBL340	P08684	Cytochrome P450 3A4	80.70%	91.19%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	80.15%	96.90%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162936330
• LOTUS: LTS0215618
• wikiData: Q105131582