MS-681a

Details

• Internal ID: 12b9b981-c58a-42db-a5eb-0b3c840add55
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
• IUPAC Name: (2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]-N-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[3-(4-aminobutylamino)propylamino]-3-phenylpropan-2-yl]amino]-2-methyl-1-oxobutan-2-yl]amino]-3-(1H-indol-2-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-methylbutanamide
• InChI: InChI=1S/C61H91N13O9/c1-11-60(9,72-51(77)40(3)66-54(80)58(5,6)74-55(81)59(7,8)71-52(78)48(67-41(4)75)35-43-26-17-14-18-27-43)56(82)65-39-50(76)70-49(37-45-36-44-28-19-20-29-47(44)68-45)53(79)73-61(10,12-2)57(83)69-46(34-42-24-15-13-16-25-42)38-64-33-23-32-63-31-22-21-30-62/h13-20,24-29,36,40,46,48-49,63-64,68H,11-12,21-23,30-35,37-39,62H2,1-10H3,(H,65,82)(H,66,80)(H,67,75)(H,69,83)(H,70,76)(H,71,78)(H,72,77)(H,73,79)(H,74,81)/t40-,46-,48-,49-,60-,61-/m0/s1
• InChI Key: XROULLGPIICIMZ-FLPIZXBZSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₁H₉₁N₁₃O₉
• Molecular Weight: 1150.50 g/mol
• Exact Mass: 1149.70627153 g/mol
• Topological Polar Surface Area (TPSA): 328.00 Ų
• XlogP: 3.60
• Atomic LogP (AlogP): 1.96
• H-Bond Acceptor: 12
• H-Bond Donor: 13
• Rotatable Bonds: 35

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9721	97.21%
Caco-2	-	0.8618	86.18%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Lysosomes	0.4916	49.16%
OATP2B1 inhibitior	-	0.8595	85.95%
OATP1B1 inhibitior	+	0.8307	83.07%
OATP1B3 inhibitior	+	0.9420	94.20%
MATE1 inhibitior	-	0.8409	84.09%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.9855	98.55%
P-glycoprotein inhibitior	+	0.7454	74.54%
P-glycoprotein substrate	+	0.8777	87.77%
CYP3A4 substrate	+	0.7089	70.89%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7018	70.18%
CYP3A4 inhibition	+	0.5059	50.59%
CYP2C9 inhibition	-	0.6971	69.71%
CYP2C19 inhibition	-	0.6187	61.87%
CYP2D6 inhibition	-	0.7824	78.24%
CYP1A2 inhibition	-	0.8136	81.36%
CYP2C8 inhibition	+	0.7338	73.38%
CYP inhibitory promiscuity	-	0.7569	75.69%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.6527	65.27%
Eye corrosion	-	0.9864	98.64%
Eye irritation	-	0.8972	89.72%
Skin irritation	-	0.7953	79.53%
Skin corrosion	-	0.9312	93.12%
Ames mutagenesis	-	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7148	71.48%
Micronuclear	+	0.5700	57.00%
Hepatotoxicity	+	0.6250	62.50%
skin sensitisation	-	0.8717	87.17%
Respiratory toxicity	+	0.8556	85.56%
Reproductive toxicity	+	0.8818	88.18%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	-	0.7667	76.67%
Acute Oral Toxicity (c)	III	0.5892	58.92%
Estrogen receptor binding	+	0.6587	65.87%
Androgen receptor binding	+	0.7823	78.23%
Thyroid receptor binding	+	0.6590	65.90%
Glucocorticoid receptor binding	+	0.7374	73.74%
Aromatase binding	+	0.7292	72.92%
PPAR gamma	+	0.7615	76.15%
Honey bee toxicity	-	0.7855	78.55%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	+	0.5100	51.00%
Fish aquatic toxicity	+	0.8107	81.07%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.89%	98.95%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	98.66%	97.23%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.02%	96.09%
CHEMBL3837	P07711	Cathepsin L	96.81%	96.61%
CHEMBL1914	P06276	Butyrylcholinesterase	96.30%	95.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.13%	91.11%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	96.11%	91.71%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.53%	94.45%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	95.25%	95.50%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	94.34%	98.33%
CHEMBL2885	P07451	Carbonic anhydrase III	94.13%	87.45%
CHEMBL1255126	O15151	Protein Mdm4	93.83%	90.20%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	93.63%	97.29%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.38%	99.17%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	91.96%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.95%	95.56%
CHEMBL5701	Q9H2K8	Serine/threonine-protein kinase TAO3	89.93%	96.67%
CHEMBL2535	P11166	Glucose transporter	89.66%	98.75%
CHEMBL5261	Q7L7X3	Serine/threonine-protein kinase TAO1	88.71%	89.33%
CHEMBL4227	P25090	Lipoxin A4 receptor	87.93%	100.00%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	87.42%	95.00%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	86.57%	97.64%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.63%	96.00%
CHEMBL4101	P17612	cAMP-dependent protein kinase alpha-catalytic subunit	83.97%	82.86%
CHEMBL3401	O75469	Pregnane X receptor	83.83%	94.73%
CHEMBL221	P23219	Cyclooxygenase-1	83.67%	90.17%
CHEMBL2514	O95665	Neurotensin receptor 2	83.67%	100.00%
CHEMBL4816	Q9Y243	Serine/threonine-protein kinase AKT3	83.27%	96.28%
CHEMBL1781	P11387	DNA topoisomerase I	83.08%	97.00%
CHEMBL245	P20309	Muscarinic acetylcholine receptor M3	80.71%	97.53%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	80.41%	96.90%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10534304
• LOTUS: LTS0041941
• wikiData: Q77559057