CID 11578336

Details

• Internal ID: b92fda66-4904-4c62-bf6b-e5544ed814f7
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
• IUPAC Name: 2-[[3-(2-amino-1H-imidazol-5-yl)-2-[[5-carbamoyloxy-4-hydroxy-2-[(3-hydroxypiperidine-2-carbonyl)amino]pentanoyl]amino]propanoyl]amino]-3-(5-chloro-1H-imidazol-2-yl)-3-hydroxypropanoic acid
• SMILES (Canonical): C1CC(C(NC1)C(=O)NC(CC(COC(=O)N)O)C(=O)NC(CC2=CN=C(N2)N)C(=O)NC(C(C3=NC=C(N3)Cl)O)C(=O)O)O
• SMILES (Isomeric): C1CC(C(NC1)C(=O)NC(CC(COC(=O)N)O)C(=O)NC(CC2=CN=C(N2)N)C(=O)NC(C(C3=NC=C(N3)Cl)O)C(=O)O)O
• InChI: InChI=1S/C24H35ClN10O10/c25-14-7-29-18(34-14)17(38)16(22(42)43)35-20(40)11(4-9-6-30-23(26)31-9)32-19(39)12(5-10(36)8-45-24(27)44)33-21(41)15-13(37)2-1-3-28-15/h6-7,10-13,15-17,28,36-38H,1-5,8H2,(H2,27,44)(H,29,34)(H,32,39)(H,33,41)(H,35,40)(H,42,43)(H3,26,30,31)
• InChI Key: XUPLSXHPJUYVNP-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₃₅ClN₁₀O₁₀
• Molecular Weight: 659.00 g/mol
• Exact Mass: 658.2226150 g/mol
• Topological Polar Surface Area (TPSA): 333.00 Ų
• XlogP: -5.50
• Atomic LogP (AlogP): -3.86
• H-Bond Acceptor: 13
• H-Bond Donor: 12
• Rotatable Bonds: 15

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7931	79.31%
Caco-2	-	0.8941	89.41%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.3622	36.22%
OATP2B1 inhibitior	-	0.7193	71.93%
OATP1B1 inhibitior	+	0.8570	85.70%
OATP1B3 inhibitior	+	0.9399	93.99%
MATE1 inhibitior	-	0.9409	94.09%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.6019	60.19%
P-glycoprotein inhibitior	+	0.6572	65.72%
P-glycoprotein substrate	+	0.7765	77.65%
CYP3A4 substrate	+	0.6955	69.55%
CYP2C9 substrate	-	0.6001	60.01%
CYP2D6 substrate	-	0.8205	82.05%
CYP3A4 inhibition	-	0.8643	86.43%
CYP2C9 inhibition	-	0.8484	84.84%
CYP2C19 inhibition	-	0.7836	78.36%
CYP2D6 inhibition	-	0.8880	88.80%
CYP1A2 inhibition	-	0.7689	76.89%
CYP2C8 inhibition	+	0.6439	64.39%
CYP inhibitory promiscuity	-	0.9241	92.41%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7638	76.38%
Carcinogenicity (trinary)	Non-required	0.5314	53.14%
Eye corrosion	-	0.9836	98.36%
Eye irritation	-	0.9274	92.74%
Skin irritation	-	0.7601	76.01%
Skin corrosion	-	0.9271	92.71%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5853	58.53%
Micronuclear	+	0.8200	82.00%
Hepatotoxicity	+	0.6000	60.00%
skin sensitisation	-	0.8358	83.58%
Respiratory toxicity	+	0.9111	91.11%
Reproductive toxicity	+	0.9667	96.67%
Mitochondrial toxicity	+	0.8750	87.50%
Nephrotoxicity	-	0.9312	93.12%
Acute Oral Toxicity (c)	III	0.5835	58.35%
Estrogen receptor binding	+	0.7469	74.69%
Androgen receptor binding	+	0.5987	59.87%
Thyroid receptor binding	+	0.5371	53.71%
Glucocorticoid receptor binding	-	0.5000	50.00%
Aromatase binding	+	0.6145	61.45%
PPAR gamma	+	0.6599	65.99%
Honey bee toxicity	-	0.7569	75.69%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.7250	72.50%
Fish aquatic toxicity	-	0.6919	69.19%

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	99.60%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.27%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	98.10%	90.17%
CHEMBL2581	P07339	Cathepsin D	97.95%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	97.69%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.98%	94.45%
CHEMBL3359	P21462	Formyl peptide receptor 1	96.32%	93.56%
CHEMBL3837	P07711	Cathepsin L	95.62%	96.61%
CHEMBL213	P08588	Beta-1 adrenergic receptor	94.95%	95.56%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	93.98%	97.23%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	93.44%	89.34%
CHEMBL5608	Q16288	NT-3 growth factor receptor	92.94%	95.89%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	92.84%	98.33%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	92.58%	96.03%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	91.77%	90.71%
CHEMBL4227	P25090	Lipoxin A4 receptor	91.30%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.16%	97.25%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	90.50%	95.00%
CHEMBL4361	Q07820	Induced myeloid leukemia cell differentiation protein Mcl-1	90.23%	95.52%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.08%	91.11%
CHEMBL4101	P17612	cAMP-dependent protein kinase alpha-catalytic subunit	90.07%	82.86%
CHEMBL3437	Q16853	Amine oxidase, copper containing	89.52%	94.00%
CHEMBL3310	Q96DB2	Histone deacetylase 11	89.47%	88.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	88.71%	96.00%
CHEMBL2094135	Q96BI3	Gamma-secretase	88.68%	98.05%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	88.43%	93.00%
CHEMBL5028	O14672	ADAM10	86.87%	97.50%
CHEMBL5103	Q969S8	Histone deacetylase 10	85.64%	90.08%
CHEMBL1801	P00747	Plasminogen	85.44%	92.44%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	85.32%	89.67%
CHEMBL2514	O95665	Neurotensin receptor 2	84.56%	100.00%
CHEMBL226	P30542	Adenosine A1 receptor	83.76%	95.93%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	83.52%	92.29%
CHEMBL1937	Q92769	Histone deacetylase 2	82.45%	94.75%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	82.20%	97.21%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.91%	95.50%
CHEMBL1287628	Q9Y5S8	NADPH oxidase 1	81.79%	95.48%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	81.63%	97.64%
CHEMBL4816	Q9Y243	Serine/threonine-protein kinase AKT3	81.03%	96.28%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	80.60%	95.17%
CHEMBL1873	P00750	Tissue-type plasminogen activator	80.16%	93.33%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	80.09%	95.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11578336
• LOTUS: LTS0242273
• wikiData: Q77279771