CID 9976604

Details

• Internal ID: adb39a5d-f5ed-46cc-abdb-2eae5bc90afd
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Leucine and derivatives
• IUPAC Name: (2R,3R)-3-[[(2S)-1-[[(5S)-5-amino-5-carboxypentyl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid
• InChI: InChI=1S/C16H27N3O7/c1-8(2)7-10(19-14(21)11-12(26-11)16(24)25)13(20)18-6-4-3-5-9(17)15(22)23/h8-12H,3-7,17H2,1-2H3,(H,18,20)(H,19,21)(H,22,23)(H,24,25)/t9-,10-,11+,12+/m0/s1
• InChI Key: ZVGQDSFLALZVNS-NNYUYHANSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₇N₃O₇
• Molecular Weight: 373.40 g/mol
• Exact Mass: 373.18490021 g/mol
• Topological Polar Surface Area (TPSA): 171.00 Ų
• XlogP: -2.60
• Atomic LogP (AlogP): -0.93
• H-Bond Acceptor: 6
• H-Bond Donor: 5
• Rotatable Bonds: 12

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.5141	51.41%
Caco-2	-	0.8622	86.22%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.6329	63.29%
OATP2B1 inhibitior	-	0.8571	85.71%
OATP1B1 inhibitior	+	0.9351	93.51%
OATP1B3 inhibitior	+	0.9358	93.58%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.7945	79.45%
P-glycoprotein inhibitior	-	0.7253	72.53%
P-glycoprotein substrate	+	0.6467	64.67%
CYP3A4 substrate	+	0.5567	55.67%
CYP2C9 substrate	-	0.5973	59.73%
CYP2D6 substrate	-	0.8198	81.98%
CYP3A4 inhibition	-	0.8418	84.18%
CYP2C9 inhibition	-	0.9094	90.94%
CYP2C19 inhibition	-	0.8844	88.44%
CYP2D6 inhibition	-	0.9264	92.64%
CYP1A2 inhibition	-	0.9073	90.73%
CYP2C8 inhibition	-	0.9097	90.97%
CYP inhibitory promiscuity	-	0.9875	98.75%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8200	82.00%
Carcinogenicity (trinary)	Non-required	0.6520	65.20%
Eye corrosion	-	0.9837	98.37%
Eye irritation	-	0.9812	98.12%
Skin irritation	-	0.7837	78.37%
Skin corrosion	-	0.9342	93.42%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4655	46.55%
Micronuclear	+	0.6300	63.00%
Hepatotoxicity	-	0.6998	69.98%
skin sensitisation	-	0.8754	87.54%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.6151	61.51%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	-	0.8404	84.04%
Acute Oral Toxicity (c)	III	0.5702	57.02%
Estrogen receptor binding	-	0.6803	68.03%
Androgen receptor binding	+	0.6141	61.41%
Thyroid receptor binding	+	0.6512	65.12%
Glucocorticoid receptor binding	+	0.5861	58.61%
Aromatase binding	-	0.6887	68.87%
PPAR gamma	+	0.6501	65.01%
Honey bee toxicity	-	0.9382	93.82%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.7200	72.00%
Fish aquatic toxicity	-	0.5355	53.55%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.84%	98.95%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	96.95%	92.29%
CHEMBL3359	P21462	Formyl peptide receptor 1	96.44%	93.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.99%	96.09%
CHEMBL237	P41145	Kappa opioid receptor	95.96%	98.10%
CHEMBL4227	P25090	Lipoxin A4 receptor	94.83%	100.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.44%	99.17%
CHEMBL2094135	Q96BI3	Gamma-secretase	93.97%	98.05%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	93.88%	96.47%
CHEMBL2514	O95665	Neurotensin receptor 2	93.50%	100.00%
CHEMBL236	P41143	Delta opioid receptor	92.43%	99.35%
CHEMBL1795117	Q8TEK3	Histone-lysine N-methyltransferase, H3 lysine-79 specific	91.42%	93.56%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	91.20%	96.95%
CHEMBL4040	P28482	MAP kinase ERK2	90.19%	83.82%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	89.91%	98.33%
CHEMBL3891	P07384	Calpain 1	89.38%	93.04%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	89.24%	97.21%
CHEMBL4777	P25929	Neuropeptide Y receptor type 1	89.00%	96.67%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	88.77%	90.71%
CHEMBL3837	P07711	Cathepsin L	88.52%	96.61%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	88.18%	97.29%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.04%	91.11%
CHEMBL340	P08684	Cytochrome P450 3A4	87.47%	91.19%
CHEMBL3492	P49721	Proteasome Macropain subunit	86.81%	90.24%
CHEMBL221	P23219	Cyclooxygenase-1	86.20%	90.17%
CHEMBL2413	P32246	C-C chemokine receptor type 1	85.95%	89.50%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	85.40%	100.00%
CHEMBL5028	O14672	ADAM10	84.94%	97.50%
CHEMBL220	P22303	Acetylcholinesterase	84.17%	94.45%
CHEMBL5646	Q6L5J4	FML2_HUMAN	84.14%	100.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.06%	95.89%
CHEMBL1255126	O15151	Protein Mdm4	83.97%	90.20%
CHEMBL5103	Q969S8	Histone deacetylase 10	83.21%	90.08%
CHEMBL226	P30542	Adenosine A1 receptor	82.95%	95.93%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.94%	94.33%
CHEMBL274	P51681	C-C chemokine receptor type 5	81.94%	98.77%
CHEMBL2179	P04062	Beta-glucocerebrosidase	81.25%	85.31%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	81.15%	93.10%
CHEMBL3401	O75469	Pregnane X receptor	80.45%	94.73%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	80.38%	83.10%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.09%	96.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 9976604
• LOTUS: LTS0180525
• wikiData: Q75064961