2-[2-[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]hydrazinyl]-2-oxoacetic acid

Details

• Internal ID: 8080f6ea-45f4-4817-af9b-b41e69f14cd4
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Leucine and derivatives
• IUPAC Name: 2-[2-[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]hydrazinyl]-2-oxoacetic acid
• InChI: InChI=1S/C9H16N2O5/c1-5(2)4-6(9(15)16-3)10-11-7(12)8(13)14/h5-6,10H,4H2,1-3H3,(H,11,12)(H,13,14)/t6-/m0/s1
• InChI Key: WPNXRRUCZLFUIH-LURJTMIESA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₁₆N₂O₅
• Molecular Weight: 232.23 g/mol
• Exact Mass: 232.10592162 g/mol
• Topological Polar Surface Area (TPSA): 105.00 Ų
• XlogP: -0.80
• Atomic LogP (AlogP): -0.72
• H-Bond Acceptor: 5
• H-Bond Donor: 3
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.5179	51.79%
Caco-2	-	0.7323	73.23%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.7725	77.25%
OATP2B1 inhibitior	-	0.8471	84.71%
OATP1B1 inhibitior	+	0.9403	94.03%
OATP1B3 inhibitior	+	0.9378	93.78%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.9212	92.12%
P-glycoprotein inhibitior	-	0.9702	97.02%
P-glycoprotein substrate	-	0.8460	84.60%
CYP3A4 substrate	-	0.5440	54.40%
CYP2C9 substrate	+	0.6594	65.94%
CYP2D6 substrate	-	0.9066	90.66%
CYP3A4 inhibition	-	0.8843	88.43%
CYP2C9 inhibition	-	0.8548	85.48%
CYP2C19 inhibition	-	0.8745	87.45%
CYP2D6 inhibition	-	0.9360	93.60%
CYP1A2 inhibition	-	0.8912	89.12%
CYP2C8 inhibition	-	0.9494	94.94%
CYP inhibitory promiscuity	-	0.9934	99.34%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5700	57.00%
Carcinogenicity (trinary)	Non-required	0.5330	53.30%
Eye corrosion	-	0.9763	97.63%
Eye irritation	-	0.6099	60.99%
Skin irritation	-	0.7781	77.81%
Skin corrosion	-	0.9507	95.07%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7123	71.23%
Micronuclear	+	0.7000	70.00%
Hepatotoxicity	-	0.5058	50.58%
skin sensitisation	-	0.8758	87.58%
Respiratory toxicity	-	0.5778	57.78%
Reproductive toxicity	+	0.5135	51.35%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	+	0.4943	49.43%
Acute Oral Toxicity (c)	III	0.5891	58.91%
Estrogen receptor binding	-	0.7719	77.19%
Androgen receptor binding	-	0.7268	72.68%
Thyroid receptor binding	-	0.7046	70.46%
Glucocorticoid receptor binding	-	0.7503	75.03%
Aromatase binding	-	0.6252	62.52%
PPAR gamma	-	0.8772	87.72%
Honey bee toxicity	-	0.9137	91.37%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.7400	74.00%
Fish aquatic toxicity	-	0.4874	48.74%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.47%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	94.41%	90.17%
CHEMBL2581	P07339	Cathepsin D	92.68%	98.95%
CHEMBL268	P43235	Cathepsin K	92.68%	96.85%
CHEMBL3837	P07711	Cathepsin L	88.88%	96.61%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	87.95%	100.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.34%	99.17%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.96%	85.14%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.97%	94.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.88%	94.45%
CHEMBL340	P08684	Cytochrome P450 3A4	82.86%	91.19%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.06%	96.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163191415
• LOTUS: LTS0175126
• wikiData: Q105310084