3-[6,12,22-Tris(2-amino-2-oxoethyl)-19-(hydroxymethyl)-9-[(4-hydroxyphenyl)methyl]-16-(10-methylundec-5-enyl)-2,5,8,11,14,18,21,24-octaoxo-1,4,7,10,13,17,20,23-octazabicyclo[23.3.0]octacosan-3-yl]propanamide

Details

• Internal ID: b4df936e-05d7-421d-96b8-934badb433df
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Hybrid peptides
• IUPAC Name: 3-[6,12,22-tris(2-amino-2-oxoethyl)-19-(hydroxymethyl)-9-[(4-hydroxyphenyl)methyl]-16-(10-methylundec-5-enyl)-2,5,8,11,14,18,21,24-octaoxo-1,4,7,10,13,17,20,23-octazabicyclo[23.3.0]octacosan-3-yl]propanamide
• SMILES (Canonical): CC(C)CCCC=CCCCCC1CC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)NC(C(=O)N1)CO)CC(=O)N)CCC(=O)N)CC(=O)N)CC3=CC=C(C=C3)O)CC(=O)N
• SMILES (Isomeric): CC(C)CCCC=CCCCCC1CC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)NC(C(=O)N1)CO)CC(=O)N)CCC(=O)N)CC(=O)N)CC3=CC=C(C=C3)O)CC(=O)N
• InChI: InChI=1S/C49H74N12O14/c1-27(2)11-8-6-4-3-5-7-9-12-29-22-42(68)55-33(23-39(51)65)44(70)57-32(21-28-14-16-30(63)17-15-28)43(69)58-34(24-40(52)66)45(71)56-31(18-19-38(50)64)49(75)61-20-10-13-37(61)48(74)59-35(25-41(53)67)46(72)60-36(26-62)47(73)54-29/h3-4,14-17,27,29,31-37,62-63H,5-13,18-26H2,1-2H3,(H2,50,64)(H2,51,65)(H2,52,66)(H2,53,67)(H,54,73)(H,55,68)(H,56,71)(H,57,70)(H,58,69)(H,59,74)(H,60,72)
• InChI Key: KTLOMBRAILHREE-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₉H₇₄N₁₂O₁₄
• Molecular Weight: 1055.20 g/mol
• Exact Mass: 1054.54474508 g/mol
• Topological Polar Surface Area (TPSA): 437.00 Ų
• XlogP: -2.20
• Atomic LogP (AlogP): -3.45
• H-Bond Acceptor: 14
• H-Bond Donor: 13
• Rotatable Bonds: 21

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9324	93.24%
Caco-2	-	0.8661	86.61%
Blood Brain Barrier	-	0.8500	85.00%
Human oral bioavailability	-	0.7429	74.29%
Subcellular localzation	Mitochondria	0.5770	57.70%
OATP2B1 inhibitior	-	0.7181	71.81%
OATP1B1 inhibitior	+	0.8441	84.41%
OATP1B3 inhibitior	+	0.9309	93.09%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.9091	90.91%
P-glycoprotein inhibitior	+	0.7451	74.51%
P-glycoprotein substrate	+	0.8656	86.56%
CYP3A4 substrate	+	0.6975	69.75%
CYP2C9 substrate	-	0.8008	80.08%
CYP2D6 substrate	-	0.8200	82.00%
CYP3A4 inhibition	-	0.9118	91.18%
CYP2C9 inhibition	-	0.9336	93.36%
CYP2C19 inhibition	-	0.9027	90.27%
CYP2D6 inhibition	-	0.9132	91.32%
CYP1A2 inhibition	-	0.9518	95.18%
CYP2C8 inhibition	+	0.6578	65.78%
CYP inhibitory promiscuity	-	0.9771	97.71%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.8300	83.00%
Carcinogenicity (trinary)	Non-required	0.6260	62.60%
Eye corrosion	-	0.9886	98.86%
Eye irritation	-	0.8993	89.93%
Skin irritation	-	0.7686	76.86%
Skin corrosion	-	0.9161	91.61%
Ames mutagenesis	-	0.6232	62.32%
Human Ether-a-go-go-Related Gene inhibition	-	0.3768	37.68%
Micronuclear	+	0.7900	79.00%
Hepatotoxicity	-	0.5856	58.56%
skin sensitisation	-	0.8708	87.08%
Respiratory toxicity	+	0.7889	78.89%
Reproductive toxicity	+	0.9222	92.22%
Mitochondrial toxicity	+	0.8750	87.50%
Nephrotoxicity	-	0.7524	75.24%
Acute Oral Toxicity (c)	III	0.6044	60.44%
Estrogen receptor binding	+	0.7829	78.29%
Androgen receptor binding	+	0.6352	63.52%
Thyroid receptor binding	-	0.5062	50.62%
Glucocorticoid receptor binding	-	0.5269	52.69%
Aromatase binding	+	0.6384	63.84%
PPAR gamma	+	0.7357	73.57%
Honey bee toxicity	-	0.8381	83.81%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.6700	67.00%
Fish aquatic toxicity	+	0.8325	83.25%

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%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	99.35%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.45%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.91%	91.11%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	96.65%	82.38%
CHEMBL5103	Q969S8	Histone deacetylase 10	96.28%	90.08%
CHEMBL5608	Q16288	NT-3 growth factor receptor	95.95%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.87%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.65%	97.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.98%	99.17%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	93.76%	90.71%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	93.46%	97.64%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	93.17%	100.00%
CHEMBL236	P41143	Delta opioid receptor	92.70%	99.35%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	92.08%	93.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.07%	97.25%
CHEMBL3524	P56524	Histone deacetylase 4	90.38%	92.97%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	89.18%	97.29%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	88.31%	85.00%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	87.94%	82.69%
CHEMBL1902	P62942	FK506-binding protein 1A	87.20%	97.05%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	86.89%	96.47%
CHEMBL5203	P33316	dUTP pyrophosphatase	86.21%	99.18%
CHEMBL2514	O95665	Neurotensin receptor 2	86.13%	100.00%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	85.46%	96.03%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	85.39%	95.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.91%	95.89%
CHEMBL3230	O95977	Sphingosine 1-phosphate receptor Edg-6	83.55%	94.01%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	82.65%	95.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.81%	89.00%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	81.36%	92.32%
CHEMBL3310	Q96DB2	Histone deacetylase 11	80.47%	88.56%
CHEMBL1937	Q92769	Histone deacetylase 2	80.22%	94.75%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163062095
• LOTUS: LTS0068031
• wikiData: Q105145841