2-[[12-Butan-2-yl-3,9-bis[2-(4-hydroxyphenyl)ethyl]-7-methyl-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-phenylpropanoic acid

Details

• Internal ID: 137b9315-55a0-40a2-b1b7-dc46fd71caa3
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
• IUPAC Name: 2-[[12-butan-2-yl-3,9-bis[2-(4-hydroxyphenyl)ethyl]-7-methyl-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-phenylpropanoic acid
• SMILES (Canonical): CCC(C)C1C(=O)NC(C(=O)N(CC(=O)NC(C(=O)NCCCCC(C(=O)N1)NC(=O)NC(CC2=CC=CC=C2)C(=O)O)CCC3=CC=C(C=C3)O)C)CCC4=CC=C(C=C4)O
• SMILES (Isomeric): CCC(C)C1C(=O)NC(C(=O)N(CC(=O)NC(C(=O)NCCCCC(C(=O)N1)NC(=O)NC(CC2=CC=CC=C2)C(=O)O)CCC3=CC=C(C=C3)O)C)CCC4=CC=C(C=C4)O
• InChI: InChI=1S/C45H59N7O10/c1-4-28(2)39-42(58)48-36(24-18-30-15-21-33(54)22-16-30)43(59)52(3)27-38(55)47-35(23-17-29-13-19-32(53)20-14-29)40(56)46-25-9-8-12-34(41(57)51-39)49-45(62)50-37(44(60)61)26-31-10-6-5-7-11-31/h5-7,10-11,13-16,19-22,28,34-37,39,53-54H,4,8-9,12,17-18,23-27H2,1-3H3,(H,46,56)(H,47,55)(H,48,58)(H,51,57)(H,60,61)(H2,49,50,62)
• InChI Key: HRGWILAIPXJBIB-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₅H₅₉N₇O₁₀
• Molecular Weight: 858.00 g/mol
• Exact Mass: 857.43234110 g/mol
• Topological Polar Surface Area (TPSA): 256.00 Ų
• XlogP: 4.50
• Atomic LogP (AlogP): 2.29
• H-Bond Acceptor: 9
• H-Bond Donor: 9
• Rotatable Bonds: 13

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6855	68.55%
Caco-2	-	0.8737	87.37%
Blood Brain Barrier	-	0.7500	75.00%
Human oral bioavailability	-	0.7286	72.86%
Subcellular localzation	Mitochondria	0.5944	59.44%
OATP2B1 inhibitior	-	0.5750	57.50%
OATP1B1 inhibitior	+	0.8051	80.51%
OATP1B3 inhibitior	+	0.9270	92.70%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	+	0.9210	92.10%
P-glycoprotein inhibitior	+	0.7532	75.32%
P-glycoprotein substrate	+	0.8481	84.81%
CYP3A4 substrate	+	0.7032	70.32%
CYP2C9 substrate	+	0.6075	60.75%
CYP2D6 substrate	-	0.8531	85.31%
CYP3A4 inhibition	-	0.5399	53.99%
CYP2C9 inhibition	-	0.7608	76.08%
CYP2C19 inhibition	-	0.8287	82.87%
CYP2D6 inhibition	-	0.9169	91.69%
CYP1A2 inhibition	-	0.9410	94.10%
CYP2C8 inhibition	+	0.6557	65.57%
CYP inhibitory promiscuity	-	0.9325	93.25%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7900	79.00%
Carcinogenicity (trinary)	Non-required	0.6210	62.10%
Eye corrosion	-	0.9888	98.88%
Eye irritation	-	0.9142	91.42%
Skin irritation	-	0.7887	78.87%
Skin corrosion	-	0.9395	93.95%
Ames mutagenesis	-	0.6091	60.91%
Human Ether-a-go-go-Related Gene inhibition	-	0.4182	41.82%
Micronuclear	+	0.8500	85.00%
Hepatotoxicity	+	0.5691	56.91%
skin sensitisation	-	0.8978	89.78%
Respiratory toxicity	+	0.8111	81.11%
Reproductive toxicity	+	0.8111	81.11%
Mitochondrial toxicity	+	0.8250	82.50%
Nephrotoxicity	-	0.5766	57.66%
Acute Oral Toxicity (c)	III	0.6383	63.83%
Estrogen receptor binding	+	0.8149	81.49%
Androgen receptor binding	+	0.7815	78.15%
Thyroid receptor binding	+	0.5859	58.59%
Glucocorticoid receptor binding	+	0.6009	60.09%
Aromatase binding	+	0.5872	58.72%
PPAR gamma	+	0.7652	76.52%
Honey bee toxicity	-	0.7694	76.94%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	+	0.8372	83.72%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.95%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.98%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	97.83%	95.93%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	94.63%	92.67%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.33%	94.45%
CHEMBL268	P43235	Cathepsin K	93.91%	96.85%
CHEMBL3837	P07711	Cathepsin L	93.33%	96.61%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	93.17%	97.64%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.62%	97.09%
CHEMBL3359	P21462	Formyl peptide receptor 1	92.45%	93.56%
CHEMBL236	P41143	Delta opioid receptor	91.17%	99.35%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	90.24%	93.00%
CHEMBL5103	Q969S8	Histone deacetylase 10	89.54%	90.08%
CHEMBL4072	P07858	Cathepsin B	89.41%	93.67%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	89.02%	90.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.40%	95.56%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	86.81%	97.14%
CHEMBL2535	P11166	Glucose transporter	86.80%	98.75%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.36%	95.89%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	85.12%	100.00%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	83.93%	91.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.47%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.85%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	82.71%	90.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.04%	86.33%
CHEMBL1808	P12821	Angiotensin-converting enzyme	81.59%	93.39%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	81.44%	94.62%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	81.10%	95.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.70%	95.50%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	80.48%	100.00%
CHEMBL259	P32245	Melanocortin receptor 4	80.36%	95.38%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 74392588
• LOTUS: LTS0013103
• wikiData: Q104168316