Lapstatin

Details

• Internal ID: 9c7b1dc2-48b0-4c3f-805c-6b304fa52c74
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Hybrid peptides
• IUPAC Name: 2-[(3-amino-2-hydroxy-4-methylpentanoyl)amino]-3-methylbutanoic acid
• InChI: InChI=1S/C11H22N2O4/c1-5(2)7(12)9(14)10(15)13-8(6(3)4)11(16)17/h5-9,14H,12H2,1-4H3,(H,13,15)(H,16,17)
• InChI Key: XMWRFIFYIHFAIO-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₂₂N₂O₄
• Molecular Weight: 246.30 g/mol
• Exact Mass: 246.15795719 g/mol
• Topological Polar Surface Area (TPSA): 113.00 Ų
• XlogP: -1.90
• Atomic LogP (AlogP): -0.44
• H-Bond Acceptor: 4
• H-Bond Donor: 4
• Rotatable Bonds: 6

Synonyms

• SCHEMBL20767061

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.6000	60.00%
Caco-2	-	0.9039	90.39%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.7316	73.16%
OATP2B1 inhibitior	-	0.8554	85.54%
OATP1B1 inhibitior	+	0.9600	96.00%
OATP1B3 inhibitior	+	0.9429	94.29%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9919	99.19%
P-glycoprotein inhibitior	-	0.9277	92.77%
P-glycoprotein substrate	-	0.8352	83.52%
CYP3A4 substrate	-	0.6900	69.00%
CYP2C9 substrate	-	0.8006	80.06%
CYP2D6 substrate	-	0.7844	78.44%
CYP3A4 inhibition	-	0.8393	83.93%
CYP2C9 inhibition	-	0.9150	91.50%
CYP2C19 inhibition	-	0.9317	93.17%
CYP2D6 inhibition	-	0.9561	95.61%
CYP1A2 inhibition	-	0.9251	92.51%
CYP2C8 inhibition	-	0.9918	99.18%
CYP inhibitory promiscuity	-	0.9856	98.56%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.7476	74.76%
Carcinogenicity (trinary)	Non-required	0.7161	71.61%
Eye corrosion	-	0.9860	98.60%
Eye irritation	-	0.8933	89.33%
Skin irritation	-	0.8205	82.05%
Skin corrosion	-	0.9821	98.21%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7002	70.02%
Micronuclear	+	0.7100	71.00%
Hepatotoxicity	+	0.5959	59.59%
skin sensitisation	-	0.9410	94.10%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	-	0.6333	63.33%
Mitochondrial toxicity	+	0.5125	51.25%
Nephrotoxicity	-	0.5521	55.21%
Acute Oral Toxicity (c)	III	0.5718	57.18%
Estrogen receptor binding	+	0.5588	55.88%
Androgen receptor binding	-	0.7168	71.68%
Thyroid receptor binding	-	0.5980	59.80%
Glucocorticoid receptor binding	-	0.5496	54.96%
Aromatase binding	-	0.7315	73.15%
PPAR gamma	-	0.7981	79.81%
Honey bee toxicity	-	0.9640	96.40%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.9600	96.00%
Fish aquatic toxicity	-	0.7868	78.68%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	99.25%	83.82%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.28%	85.14%
CHEMBL2581	P07339	Cathepsin D	92.81%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.07%	96.09%
CHEMBL3308	P55212	Caspase-6	87.78%	97.56%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	87.61%	92.29%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	87.23%	100.00%
CHEMBL3776	Q14790	Caspase-8	87.15%	97.06%
CHEMBL3359	P21462	Formyl peptide receptor 1	85.63%	93.56%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	85.34%	96.47%
CHEMBL2413	P32246	C-C chemokine receptor type 1	84.57%	89.50%
CHEMBL4072	P07858	Cathepsin B	84.41%	93.67%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.30%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.81%	99.17%
CHEMBL2514	O95665	Neurotensin receptor 2	80.29%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 137520952
• LOTUS: LTS0066340
• wikiData: Q77625116