Rpi 856 A

Details

• Internal ID: 48b55c12-d37b-48a0-a967-ef8bae1c63d5
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
• IUPAC Name: 2-[[2-[[2-[[3-[[2-[[2-[(2-amino-3-methylbutanoyl)amino]-2-(3,5-dihydroxyphenyl)acetyl]amino]-4-methylpentanoyl]amino]-2-oxo-4-phenylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid
• InChI: InChI=1S/C43H61N7O13/c1-20(2)14-29(46-41(60)35(50-38(57)32(44)21(3)4)25-16-26(51)18-27(52)17-25)37(56)45-28(15-24-12-10-9-11-13-24)36(55)42(61)49-34(23(7)8)40(59)48-33(22(5)6)39(58)47-30(43(62)63)19-31(53)54/h9-13,16-18,20-23,28-30,32-35,51-52H,14-15,19,44H2,1-8H3,(H,45,56)(H,46,60)(H,47,58)(H,48,59)(H,49,61)(H,50,57)(H,53,54)(H,62,63)
• InChI Key: FXQIFOQIICEJDA-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₃H₆₁N₇O₁₃
• Molecular Weight: 884.00 g/mol
• Exact Mass: 883.43273503 g/mol
• Topological Polar Surface Area (TPSA): 333.00 Ų
• XlogP: 0.90
• Atomic LogP (AlogP): 0.39
• H-Bond Acceptor: 12
• H-Bond Donor: 11
• Rotatable Bonds: 24

Synonyms

• 157381-54-9
• 2-[[2-[[2-[[3-[[2-[[2-[(2-amino-3-methylbutanoyl)amino]-2-(3,5-dihydroxyphenyl)acetyl]amino]-4-methylpentanoyl]amino]-2-oxo-4-phenylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid
• Val-adpaa-leu-aopba-val-val-asp
• Rpi-856 A
• RPI-856 B
• Rpi 856 B
• Valyl-adpaa-leucyl-aopba-valyl-valyl-aspartic acid
• DTXSID00935661
• AKOS040746305
• Valyl-(2-amino-2-(3,5-dihydroxyphenyl)acetic acid)-leucyl-(3-amino-2-oxo-4-phenylbutyric acid)-valyl-valyl-aspartic acid
• L-Aspartic acid, L-valyl-2-(3,5-dihydroxyphenyl)glycyl-L-leucyl-2-oxo-4-phenyl-3-aminobutanoyl-L-valyl-L-valyl-
• N-[18-Amino-9-benzyl-15-(3,5-dihydroxyphenyl)-1,4,11,14,17-pentahydroxy-19-methyl-12-(2-methylpropyl)-7,8-dioxo-2,5-di(propan-2-yl)-3,6,10,13,16-pentaazaicosa-3,10,13,16-tetraen-1-ylidene]aspartato(2-)

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7851	78.51%
Caco-2	-	0.8657	86.57%
Blood Brain Barrier	-	0.8500	85.00%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.5040	50.40%
OATP2B1 inhibitior	-	0.5707	57.07%
OATP1B1 inhibitior	+	0.8882	88.82%
OATP1B3 inhibitior	+	0.9313	93.13%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.9466	94.66%
P-glycoprotein inhibitior	+	0.7386	73.86%
P-glycoprotein substrate	+	0.7558	75.58%
CYP3A4 substrate	+	0.6538	65.38%
CYP2C9 substrate	-	0.5996	59.96%
CYP2D6 substrate	-	0.8082	80.82%
CYP3A4 inhibition	-	0.8181	81.81%
CYP2C9 inhibition	-	0.8849	88.49%
CYP2C19 inhibition	-	0.8442	84.42%
CYP2D6 inhibition	-	0.9144	91.44%
CYP1A2 inhibition	-	0.8851	88.51%
CYP2C8 inhibition	+	0.5660	56.60%
CYP inhibitory promiscuity	-	0.8988	89.88%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8111	81.11%
Carcinogenicity (trinary)	Non-required	0.6241	62.41%
Eye corrosion	-	0.9930	99.30%
Eye irritation	-	0.9041	90.41%
Skin irritation	-	0.8385	83.85%
Skin corrosion	-	0.9492	94.92%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6411	64.11%
Micronuclear	+	0.7200	72.00%
Hepatotoxicity	-	0.5375	53.75%
skin sensitisation	-	0.8902	89.02%
Respiratory toxicity	+	0.8556	85.56%
Reproductive toxicity	+	0.7556	75.56%
Mitochondrial toxicity	+	0.6875	68.75%
Nephrotoxicity	+	0.5179	51.79%
Acute Oral Toxicity (c)	III	0.6565	65.65%
Estrogen receptor binding	+	0.7979	79.79%
Androgen receptor binding	+	0.7602	76.02%
Thyroid receptor binding	+	0.5871	58.71%
Glucocorticoid receptor binding	+	0.6392	63.92%
Aromatase binding	+	0.5953	59.53%
PPAR gamma	+	0.7592	75.92%
Honey bee toxicity	-	0.8674	86.74%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	+	0.8568	85.68%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.88%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	98.73%	90.17%
CHEMBL3837	P07711	Cathepsin L	96.94%	96.61%
CHEMBL4072	P07858	Cathepsin B	96.82%	93.67%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.77%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.70%	99.17%
CHEMBL3359	P21462	Formyl peptide receptor 1	94.89%	93.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.85%	96.09%
CHEMBL1255126	O15151	Protein Mdm4	94.22%	90.20%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	92.48%	99.15%
CHEMBL3468	P55210	Caspase-7	91.99%	95.68%
CHEMBL4801	P29466	Caspase-1	91.98%	96.85%
CHEMBL2095164	P49354	Geranylgeranyl transferase type I	91.73%	92.80%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.47%	95.56%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	91.43%	100.00%
CHEMBL3776	Q14790	Caspase-8	91.12%	97.06%
CHEMBL4422	O14842	Free fatty acid receptor 1	90.39%	93.33%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	90.31%	98.33%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	89.04%	95.89%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	88.90%	97.23%
CHEMBL4208	P20618	Proteasome component C5	86.33%	90.00%
CHEMBL268	P43235	Cathepsin K	86.31%	96.85%
CHEMBL2514	O95665	Neurotensin receptor 2	85.83%	100.00%
CHEMBL4444	P04070	Vitamin K-dependent protein C	85.33%	93.89%
CHEMBL2535	P11166	Glucose transporter	84.24%	98.75%
CHEMBL3492	P49721	Proteasome Macropain subunit	84.14%	90.24%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.75%	96.00%
CHEMBL236	P41143	Delta opioid receptor	83.56%	99.35%
CHEMBL4040	P28482	MAP kinase ERK2	83.05%	83.82%
CHEMBL1907	P15144	Aminopeptidase N	81.74%	93.31%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.48%	95.50%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.33%	90.71%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.30%	86.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 157848
• LOTUS: LTS0042104
• wikiData: Q82911734