(2R)-3-hydroxy-2-[[5-hydroxy-2-[2-[2-[2-[(2S,3S)-2-hydroxy-3-methylpentanoyl]diazinane-3-carbonyl]diazinane-3-carbonyl]diazinane-3-carbonyl]diazinane-3-carbonyl]amino]-2-methylpropanoic acid

Details

• Internal ID: 40f81e11-6341-4f76-8c74-9f7e6f4b4e20
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides
• IUPAC Name: (2R)-3-hydroxy-2-[[5-hydroxy-2-[2-[2-[2-[(2S,3S)-2-hydroxy-3-methylpentanoyl]diazinane-3-carbonyl]diazinane-3-carbonyl]diazinane-3-carbonyl]diazinane-3-carbonyl]amino]-2-methylpropanoic acid
• SMILES (Canonical): CCC(C)C(C(=O)N1C(CCCN1)C(=O)N2C(CCCN2)C(=O)N3C(CCCN3)C(=O)N4C(CC(CN4)O)C(=O)NC(C)(CO)C(=O)O)O
• SMILES (Isomeric): CC[C@H](C)[C@@H](C(=O)N1C(CCCN1)C(=O)N2C(CCCN2)C(=O)N3C(CCCN3)C(=O)N4C(CC(CN4)O)C(=O)N[C@](C)(CO)C(=O)O)O
• InChI: InChI=1S/C30H51N9O10/c1-4-17(2)23(42)28(47)38-21(10-7-13-33-38)26(45)36-19(8-5-11-31-36)25(44)37-20(9-6-12-32-37)27(46)39-22(14-18(41)15-34-39)24(43)35-30(3,16-40)29(48)49/h17-23,31-34,40-42H,4-16H2,1-3H3,(H,35,43)(H,48,49)/t17-,18?,19?,20?,21?,22?,23-,30+/m0/s1
• InChI Key: FTPGCAONMDULKB-ULIGUVLASA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₅₁N₉O₁₀
• Molecular Weight: 697.80 g/mol
• Exact Mass: 697.37588886 g/mol
• Topological Polar Surface Area (TPSA): 256.00 Ų
• XlogP: -4.20
• Atomic LogP (AlogP): -3.70
• H-Bond Acceptor: 13
• H-Bond Donor: 9
• Rotatable Bonds: 10

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.6831	68.31%
Caco-2	-	0.8557	85.57%
Blood Brain Barrier	-	0.8750	87.50%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.7122	71.22%
OATP2B1 inhibitior	+	0.5708	57.08%
OATP1B1 inhibitior	+	0.8786	87.86%
OATP1B3 inhibitior	+	0.9254	92.54%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	+	0.5777	57.77%
P-glycoprotein inhibitior	+	0.7037	70.37%
P-glycoprotein substrate	+	0.6809	68.09%
CYP3A4 substrate	+	0.6381	63.81%
CYP2C9 substrate	-	0.5886	58.86%
CYP2D6 substrate	-	0.8415	84.15%
CYP3A4 inhibition	-	0.8784	87.84%
CYP2C9 inhibition	-	0.8230	82.30%
CYP2C19 inhibition	-	0.8360	83.60%
CYP2D6 inhibition	-	0.9029	90.29%
CYP1A2 inhibition	-	0.8941	89.41%
CYP2C8 inhibition	-	0.7179	71.79%
CYP inhibitory promiscuity	-	0.9812	98.12%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8100	81.00%
Carcinogenicity (trinary)	Non-required	0.5409	54.09%
Eye corrosion	-	0.9834	98.34%
Eye irritation	-	0.9093	90.93%
Skin irritation	-	0.7783	77.83%
Skin corrosion	-	0.9325	93.25%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6626	66.26%
Micronuclear	+	0.7900	79.00%
Hepatotoxicity	+	0.5800	58.00%
skin sensitisation	-	0.8492	84.92%
Respiratory toxicity	+	0.6889	68.89%
Reproductive toxicity	+	0.8667	86.67%
Mitochondrial toxicity	+	0.8375	83.75%
Nephrotoxicity	-	0.8484	84.84%
Acute Oral Toxicity (c)	III	0.6175	61.75%
Estrogen receptor binding	+	0.7700	77.00%
Androgen receptor binding	+	0.7072	70.72%
Thyroid receptor binding	+	0.5430	54.30%
Glucocorticoid receptor binding	+	0.5570	55.70%
Aromatase binding	+	0.6298	62.98%
PPAR gamma	+	0.6478	64.78%
Honey bee toxicity	-	0.8267	82.67%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.7400	74.00%
Fish aquatic toxicity	-	0.7062	70.62%

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	99.51%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.23%	96.09%
CHEMBL2581	P07339	Cathepsin D	96.99%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.82%	97.09%
CHEMBL220	P22303	Acetylcholinesterase	95.56%	94.45%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	91.88%	96.38%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	91.22%	96.47%
CHEMBL4227	P25090	Lipoxin A4 receptor	90.79%	100.00%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	90.48%	91.03%
CHEMBL3359	P21462	Formyl peptide receptor 1	90.35%	93.56%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	90.03%	95.71%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	88.79%	97.64%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.65%	85.14%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	88.51%	92.88%
CHEMBL237	P41145	Kappa opioid receptor	88.48%	98.10%
CHEMBL2514	O95665	Neurotensin receptor 2	87.39%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.04%	95.89%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	86.59%	89.34%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	86.46%	100.00%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	85.45%	95.58%
CHEMBL3437	Q16853	Amine oxidase, copper containing	85.40%	94.00%
CHEMBL218	P21554	Cannabinoid CB1 receptor	85.00%	96.61%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.74%	96.95%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	84.62%	98.75%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	84.35%	97.29%
CHEMBL213	P08588	Beta-1 adrenergic receptor	84.32%	95.56%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	83.79%	100.00%
CHEMBL4801	P29466	Caspase-1	83.56%	96.85%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.26%	94.33%
CHEMBL222	P23975	Norepinephrine transporter	80.84%	96.06%
CHEMBL5028	O14672	ADAM10	80.57%	97.50%
CHEMBL4040	P28482	MAP kinase ERK2	80.31%	83.82%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.27%	94.45%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	80.03%	97.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 102439984
• LOTUS: LTS0052085
• wikiData: Q105001192