CID 13055191

Details

• Internal ID: 2a04f8a6-9aa2-43d5-8853-e251787d2e1f
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
• IUPAC Name: N-[4-amino-1-oxo-1-[[6,9,18-tris(2-aminoethyl)-15-benzyl-3,12-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]-3-hydroxy-8-methyldecanamide
• SMILES (Canonical): CCC(C)CCCCC(CC(=O)NC(CCN)C(=O)NC1CCNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC1=O)CCN)CC2=CC=CC=C2)CC(C)C)CCN)CCN)CC(C)C)O
• SMILES (Isomeric): CCC(C)CCCCC(CC(=O)NC(CCN)C(=O)NC1CCNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC1=O)CCN)CC2=CC=CC=C2)CC(C)C)CCN)CCN)CC(C)C)O
• InChI: InChI=1S/C52H91N13O10/c1-7-33(6)13-11-12-16-35(66)30-44(67)58-36(17-22-53)46(69)62-40-21-26-57-45(68)41(27-31(2)3)63-48(71)38(19-24-55)59-47(70)37(18-23-54)61-51(74)42(28-32(4)5)64-52(75)43(29-34-14-9-8-10-15-34)65-49(72)39(20-25-56)60-50(40)73/h8-10,14-15,31-33,35-43,66H,7,11-13,16-30,53-56H2,1-6H3,(H,57,68)(H,58,67)(H,59,70)(H,60,73)(H,61,74)(H,62,69)(H,63,71)(H,64,75)(H,65,72)
• InChI Key: LJOLGHKSWJYWDB-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₅₂H₉₁N₁₃O₁₀
• Molecular Weight: 1058.40 g/mol
• Exact Mass: 1057.70118615 g/mol
• Topological Polar Surface Area (TPSA): 386.00 Ų
• XlogP: 0.70
• Atomic LogP (AlogP): -1.53
• H-Bond Acceptor: 14
• H-Bond Donor: 14
• Rotatable Bonds: 25

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8054	80.54%
Caco-2	-	0.8626	86.26%
Blood Brain Barrier	-	0.7500	75.00%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.5618	56.18%
OATP2B1 inhibitior	-	0.8556	85.56%
OATP1B1 inhibitior	+	0.9181	91.81%
OATP1B3 inhibitior	+	0.9114	91.14%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	+	0.9286	92.86%
P-glycoprotein inhibitior	+	0.7441	74.41%
P-glycoprotein substrate	+	0.8886	88.86%
CYP3A4 substrate	+	0.6824	68.24%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7325	73.25%
CYP3A4 inhibition	-	0.6778	67.78%
CYP2C9 inhibition	-	0.9365	93.65%
CYP2C19 inhibition	-	0.9012	90.12%
CYP2D6 inhibition	-	0.9187	91.87%
CYP1A2 inhibition	-	0.9159	91.59%
CYP2C8 inhibition	+	0.5779	57.79%
CYP inhibitory promiscuity	-	0.9869	98.69%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8300	83.00%
Carcinogenicity (trinary)	Non-required	0.6608	66.08%
Eye corrosion	-	0.9874	98.74%
Eye irritation	-	0.8989	89.89%
Skin irritation	-	0.7759	77.59%
Skin corrosion	-	0.9275	92.75%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6534	65.34%
Micronuclear	+	0.7500	75.00%
Hepatotoxicity	-	0.7343	73.43%
skin sensitisation	-	0.8799	87.99%
Respiratory toxicity	+	0.9000	90.00%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	+	0.8000	80.00%
Nephrotoxicity	+	0.5535	55.35%
Acute Oral Toxicity (c)	III	0.7557	75.57%
Estrogen receptor binding	+	0.7901	79.01%
Androgen receptor binding	+	0.6962	69.62%
Thyroid receptor binding	-	0.6000	60.00%
Glucocorticoid receptor binding	-	0.4761	47.61%
Aromatase binding	+	0.6299	62.99%
PPAR gamma	+	0.7698	76.98%
Honey bee toxicity	-	0.8196	81.96%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5000	50.00%
Fish aquatic toxicity	+	0.6549	65.49%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.80%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.87%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.39%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.98%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	95.46%	95.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.01%	97.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.73%	99.17%
CHEMBL4979	P13866	Sodium/glucose cotransporter 1	93.73%	98.24%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	93.28%	97.23%
CHEMBL2094135	Q96BI3	Gamma-secretase	92.48%	98.05%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	91.47%	96.47%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	90.71%	98.33%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	90.65%	95.89%
CHEMBL1255126	O15151	Protein Mdm4	90.59%	90.20%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	90.52%	90.71%
CHEMBL221	P23219	Cyclooxygenase-1	90.34%	90.17%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	89.62%	97.14%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	89.06%	97.64%
CHEMBL4581	P52732	Kinesin-like protein 1	87.32%	93.18%
CHEMBL220	P22303	Acetylcholinesterase	86.68%	94.45%
CHEMBL1293287	P14735	Insulin-degrading enzyme	86.20%	88.10%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.14%	95.56%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	85.87%	88.42%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.31%	97.25%
CHEMBL2327	P21452	Neurokinin 2 receptor	84.36%	98.89%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.84%	85.14%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.36%	95.50%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	82.36%	95.00%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	82.34%	93.03%
CHEMBL1075317	P61964	WD repeat-containing protein 5	82.16%	96.33%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.77%	100.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.58%	93.56%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.42%	93.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 13055191
• LOTUS: LTS0003768
• wikiData: Q105152689