2-[3-Hydroxy-2-[[2-hydroxy-2-[2-hydroxy-6-methyl-5-(2-methylpropyl)oxan-2-yl]propanoyl]amino]-4-methylpentanoyl]diazinane-3-carboxamide

Details

• Internal ID: 66dcc440-7f92-4859-83b8-6cae07d1e063
• 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-[3-hydroxy-2-[[2-hydroxy-2-[2-hydroxy-6-methyl-5-(2-methylpropyl)oxan-2-yl]propanoyl]amino]-4-methylpentanoyl]diazinane-3-carboxamide
• InChI: InChI=1S/C24H44N4O7/c1-13(2)12-16-9-10-24(34,35-15(16)5)23(6,33)22(32)27-18(19(29)14(3)4)21(31)28-17(20(25)30)8-7-11-26-28/h13-19,26,29,33-34H,7-12H2,1-6H3,(H2,25,30)(H,27,32)
• InChI Key: AAEJXRLJNYHJBT-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₄₄N₄O₇
• Molecular Weight: 500.60 g/mol
• Exact Mass: 500.32099976 g/mol
• Topological Polar Surface Area (TPSA): 174.00 Ų
• XlogP: 1.20
• Atomic LogP (AlogP): -0.23
• H-Bond Acceptor: 8
• H-Bond Donor: 6
• Rotatable Bonds: 9

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.8307	83.07%
Caco-2	-	0.7719	77.19%
Blood Brain Barrier	-	0.9000	90.00%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.4828	48.28%
OATP2B1 inhibitior	-	0.7115	71.15%
OATP1B1 inhibitior	+	0.8872	88.72%
OATP1B3 inhibitior	+	0.9219	92.19%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.9095	90.95%
P-glycoprotein inhibitior	-	0.5000	50.00%
P-glycoprotein substrate	+	0.7577	75.77%
CYP3A4 substrate	+	0.6688	66.88%
CYP2C9 substrate	-	0.6095	60.95%
CYP2D6 substrate	-	0.8574	85.74%
CYP3A4 inhibition	-	0.8457	84.57%
CYP2C9 inhibition	-	0.8333	83.33%
CYP2C19 inhibition	-	0.8193	81.93%
CYP2D6 inhibition	-	0.9070	90.70%
CYP1A2 inhibition	-	0.9142	91.42%
CYP2C8 inhibition	-	0.6250	62.50%
CYP inhibitory promiscuity	-	0.9879	98.79%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8000	80.00%
Carcinogenicity (trinary)	Non-required	0.5509	55.09%
Eye corrosion	-	0.9837	98.37%
Eye irritation	-	0.9592	95.92%
Skin irritation	-	0.7661	76.61%
Skin corrosion	-	0.9219	92.19%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6020	60.20%
Micronuclear	+	0.7600	76.00%
Hepatotoxicity	-	0.5044	50.44%
skin sensitisation	-	0.8364	83.64%
Respiratory toxicity	+	0.8000	80.00%
Reproductive toxicity	+	0.8667	86.67%
Mitochondrial toxicity	+	0.8875	88.75%
Nephrotoxicity	-	0.8287	82.87%
Acute Oral Toxicity (c)	III	0.6330	63.30%
Estrogen receptor binding	+	0.6467	64.67%
Androgen receptor binding	+	0.6263	62.63%
Thyroid receptor binding	+	0.5731	57.31%
Glucocorticoid receptor binding	+	0.6513	65.13%
Aromatase binding	+	0.6686	66.86%
PPAR gamma	-	0.5350	53.50%
Honey bee toxicity	-	0.8411	84.11%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.6700	67.00%
Fish aquatic toxicity	+	0.6640	66.40%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	99.67%	97.25%
CHEMBL3837	P07711	Cathepsin L	99.15%	96.61%
CHEMBL3137262	O60341	LSD1/CoREST complex	98.43%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.88%	96.09%
CHEMBL2581	P07339	Cathepsin D	96.87%	98.95%
CHEMBL218	P21554	Cannabinoid CB1 receptor	96.79%	96.61%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	96.43%	95.58%
CHEMBL230	P35354	Cyclooxygenase-2	95.59%	89.63%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	94.76%	96.47%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	94.29%	96.21%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	93.89%	91.03%
CHEMBL4227	P25090	Lipoxin A4 receptor	93.88%	100.00%
CHEMBL4072	P07858	Cathepsin B	93.51%	93.67%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.17%	91.11%
CHEMBL4979	P13866	Sodium/glucose cotransporter 1	92.06%	98.24%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	91.74%	97.14%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	91.69%	95.71%
CHEMBL3437	Q16853	Amine oxidase, copper containing	91.38%	94.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	91.30%	93.56%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	91.16%	92.88%
CHEMBL2413	P32246	C-C chemokine receptor type 1	89.70%	89.50%
CHEMBL4581	P52732	Kinesin-like protein 1	89.68%	93.18%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	89.52%	98.33%
CHEMBL236	P41143	Delta opioid receptor	89.04%	99.35%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	88.61%	97.47%
CHEMBL2514	O95665	Neurotensin receptor 2	88.57%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.49%	94.45%
CHEMBL2094135	Q96BI3	Gamma-secretase	88.45%	98.05%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.72%	95.89%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	87.66%	91.07%
CHEMBL3384	Q16512	Protein kinase N1	87.06%	80.71%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	86.91%	95.50%
CHEMBL2095194	P08709	Coagulation factor VII/tissue factor	86.90%	99.17%
CHEMBL2431	P31751	Serine/threonine-protein kinase AKT2	86.86%	98.33%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	86.51%	95.00%
CHEMBL4073	P09237	Matrix metalloproteinase 7	86.46%	97.56%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	86.34%	93.03%
CHEMBL333	P08253	Matrix metalloproteinase-2	86.30%	96.31%
CHEMBL4816	Q9Y243	Serine/threonine-protein kinase AKT3	86.26%	96.28%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.88%	85.14%
CHEMBL222	P23975	Norepinephrine transporter	85.66%	96.06%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	85.33%	93.04%
CHEMBL213	P08588	Beta-1 adrenergic receptor	85.17%	95.56%
CHEMBL4822	P56817	Beta-secretase 1	84.63%	97.35%
CHEMBL4296	Q15858	Sodium channel protein type IX alpha subunit	83.26%	96.11%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	83.09%	89.62%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	82.74%	100.00%
CHEMBL2842	P42345	Serine/threonine-protein kinase mTOR	82.71%	92.78%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	82.55%	97.29%
CHEMBL204	P00734	Thrombin	82.52%	96.01%
CHEMBL3012	Q13946	Phosphodiesterase 7A	82.24%	99.29%
CHEMBL299	P17252	Protein kinase C alpha	82.15%	98.03%
CHEMBL5600	P27448	Serine/threonine-protein kinase c-TAK1	81.52%	88.81%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	81.27%	95.36%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	81.21%	95.71%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.38%	94.33%
CHEMBL2095164	P49354	Geranylgeranyl transferase type I	80.33%	92.80%
CHEMBL233	P35372	Mu opioid receptor	80.06%	97.93%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163187461
• LOTUS: LTS0243201
• wikiData: Q104907867