Methyl (4S,6S)-7,7,7-trichloro-2,2,6-trimethyl-3-oxo-4-[[(3S)-4,4,4-trichloro-3-methyl-1-oxobutyl]amino]heptanoate

Details

• Internal ID: dd929bb5-e0ea-4df2-841c-748c7bfdb603
• Taxonomy: Organic acids and derivatives > Keto acids and derivatives > Beta-keto acids and derivatives
• IUPAC Name: methyl (4S,6S)-7,7,7-trichloro-2,2,6-trimethyl-3-oxo-4-[[(3S)-4,4,4-trichloro-3-methylbutanoyl]amino]heptanoate
• InChI: InChI=1S/C16H23Cl6NO4/c1-8(15(17,18)19)6-10(12(25)14(3,4)13(26)27-5)23-11(24)7-9(2)16(20,21)22/h8-10H,6-7H2,1-5H3,(H,23,24)/t8-,9-,10-/m0/s1
• InChI Key: HEECAFWSCHGCSA-GUBZILKMSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₃Cl₆NO₄
• Molecular Weight: 506.10 g/mol
• Exact Mass: 504.972874 g/mol
• Topological Polar Surface Area (TPSA): 72.50 Ų
• XlogP: 5.90
• Atomic LogP (AlogP): 5.03
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9708	97.08%
Caco-2	-	0.6884	68.84%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.7156	71.56%
OATP2B1 inhibitior	-	0.8565	85.65%
OATP1B1 inhibitior	+	0.9100	91.00%
OATP1B3 inhibitior	+	0.9409	94.09%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.6615	66.15%
P-glycoprotein inhibitior	-	0.7211	72.11%
P-glycoprotein substrate	-	0.7383	73.83%
CYP3A4 substrate	+	0.5518	55.18%
CYP2C9 substrate	-	0.5799	57.99%
CYP2D6 substrate	-	0.8692	86.92%
CYP3A4 inhibition	-	0.7896	78.96%
CYP2C9 inhibition	-	0.8207	82.07%
CYP2C19 inhibition	-	0.6121	61.21%
CYP2D6 inhibition	-	0.9087	90.87%
CYP1A2 inhibition	-	0.8036	80.36%
CYP2C8 inhibition	-	0.9138	91.38%
CYP inhibitory promiscuity	-	0.5905	59.05%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5482	54.82%
Carcinogenicity (trinary)	Non-required	0.6335	63.35%
Eye corrosion	-	0.9398	93.98%
Eye irritation	-	0.9364	93.64%
Skin irritation	-	0.7967	79.67%
Skin corrosion	-	0.9103	91.03%
Ames mutagenesis	-	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5076	50.76%
Micronuclear	-	0.5500	55.00%
Hepatotoxicity	+	0.6725	67.25%
skin sensitisation	-	0.8633	86.33%
Respiratory toxicity	-	0.6333	63.33%
Reproductive toxicity	-	0.5889	58.89%
Mitochondrial toxicity	-	0.6625	66.25%
Nephrotoxicity	+	0.6867	68.67%
Acute Oral Toxicity (c)	III	0.6319	63.19%
Estrogen receptor binding	+	0.7121	71.21%
Androgen receptor binding	-	0.5980	59.80%
Thyroid receptor binding	+	0.6020	60.20%
Glucocorticoid receptor binding	+	0.5718	57.18%
Aromatase binding	+	0.5812	58.12%
PPAR gamma	+	0.6903	69.03%
Honey bee toxicity	-	0.6032	60.32%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5852	58.52%
Fish aquatic toxicity	-	0.3682	36.82%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.38%	98.95%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	94.83%	92.29%
CHEMBL240	Q12809	HERG	94.57%	89.76%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	92.20%	100.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.44%	99.17%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	90.05%	96.95%
CHEMBL340	P08684	Cytochrome P450 3A4	89.23%	91.19%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	87.44%	89.34%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.06%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.00%	96.09%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	83.03%	97.21%
CHEMBL2413	P32246	C-C chemokine receptor type 1	82.93%	89.50%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	80.23%	97.29%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.02%	94.45%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 12190931
• LOTUS: LTS0223578
• wikiData: Q105026783