CID 139585432

Details

• Internal ID: 47d0c4f5-09fc-424b-afda-7e18d7241c89
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
• IUPAC Name: 2-[[2-[[5-amino-2-[[2-[[5-amino-2-[[2-[[2-amino-6-(diaminomethylideneamino)hexanoyl]amino]-6-(diaminomethylideneamino)-4-hydroxyhexanoyl]amino]pentanoyl]amino]-3-hydroxybutanoyl]amino]pentanoyl]amino]-6-(diaminomethylideneamino)-4-hydroxyhexanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
• InChI: InChI=1S/C44H80N18O12/c1-23(63)34(62-37(69)30(8-5-16-46)57-38(70)31(21-26(65)13-18-55-43(50)51)59-35(67)28(47)6-2-3-17-54-42(48)49)40(72)58-29(7-4-15-45)36(68)60-32(22-27(66)14-19-56-44(52)53)39(71)61-33(41(73)74)20-24-9-11-25(64)12-10-24/h9-12,23,26-34,63-66H,2-8,13-22,45-47H2,1H3,(H,57,70)(H,58,72)(H,59,67)(H,60,68)(H,61,71)(H,62,69)(H,73,74)(H4,48,49,54)(H4,50,51,55)(H4,52,53,56)
• InChI Key: AYWBYBFSAYZHAE-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₄H₈₀N₁₈O₁₂
• Molecular Weight: 1053.20 g/mol
• Exact Mass: 1052.62031006 g/mol
• Topological Polar Surface Area (TPSA): 564.00 Ų
• XlogP: -9.60
• Atomic LogP (AlogP): -7.61
• H-Bond Acceptor: 17
• H-Bond Donor: 20
• Rotatable Bonds: 37

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.5882	58.82%
Caco-2	-	0.8614	86.14%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.7766	77.66%
OATP2B1 inhibitior	-	0.8592	85.92%
OATP1B1 inhibitior	+	0.8698	86.98%
OATP1B3 inhibitior	+	0.9458	94.58%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	+	0.8683	86.83%
P-glycoprotein inhibitior	+	0.7418	74.18%
P-glycoprotein substrate	+	0.8304	83.04%
CYP3A4 substrate	+	0.6462	64.62%
CYP2C9 substrate	-	0.8027	80.27%
CYP2D6 substrate	-	0.7852	78.52%
CYP3A4 inhibition	-	0.9517	95.17%
CYP2C9 inhibition	-	0.9204	92.04%
CYP2C19 inhibition	-	0.8687	86.87%
CYP2D6 inhibition	-	0.8974	89.74%
CYP1A2 inhibition	-	0.8476	84.76%
CYP2C8 inhibition	+	0.5565	55.65%
CYP inhibitory promiscuity	-	0.9817	98.17%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.8511	85.11%
Carcinogenicity (trinary)	Non-required	0.6620	66.20%
Eye corrosion	-	0.9904	99.04%
Eye irritation	-	0.8973	89.73%
Skin irritation	-	0.7783	77.83%
Skin corrosion	-	0.9381	93.81%
Ames mutagenesis	-	0.5970	59.70%
Human Ether-a-go-go-Related Gene inhibition	+	0.6651	66.51%
Micronuclear	+	0.6700	67.00%
Hepatotoxicity	-	0.6558	65.58%
skin sensitisation	-	0.8594	85.94%
Respiratory toxicity	+	0.7667	76.67%
Reproductive toxicity	+	0.8444	84.44%
Mitochondrial toxicity	+	0.7500	75.00%
Nephrotoxicity	+	0.7214	72.14%
Acute Oral Toxicity (c)	III	0.6544	65.44%
Estrogen receptor binding	+	0.7162	71.62%
Androgen receptor binding	+	0.7492	74.92%
Thyroid receptor binding	+	0.5860	58.60%
Glucocorticoid receptor binding	+	0.5978	59.78%
Aromatase binding	+	0.6758	67.58%
PPAR gamma	+	0.7205	72.05%
Honey bee toxicity	-	0.8661	86.61%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.7300	73.00%
Fish aquatic toxicity	-	0.7840	78.40%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	99.62%	83.82%
CHEMBL2581	P07339	Cathepsin D	99.56%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.98%	96.09%
CHEMBL1255126	O15151	Protein Mdm4	97.85%	90.20%
CHEMBL2514	O95665	Neurotensin receptor 2	97.55%	100.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	97.00%	99.17%
CHEMBL3359	P21462	Formyl peptide receptor 1	96.89%	93.56%
CHEMBL3837	P07711	Cathepsin L	96.77%	96.61%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.34%	91.11%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	96.19%	97.23%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	95.64%	93.10%
CHEMBL236	P41143	Delta opioid receptor	95.42%	99.35%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	95.25%	100.00%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	95.02%	92.29%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.56%	94.45%
CHEMBL301	P24941	Cyclin-dependent kinase 2	93.91%	91.23%
CHEMBL4777	P25929	Neuropeptide Y receptor type 1	93.53%	96.67%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	91.70%	97.21%
CHEMBL3492	P49721	Proteasome Macropain subunit	88.45%	90.24%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	88.40%	90.71%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	88.09%	98.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.07%	95.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	87.74%	96.00%
CHEMBL2094135	Q96BI3	Gamma-secretase	87.38%	98.05%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	86.26%	95.50%
CHEMBL4018	P49146	Neuropeptide Y receptor type 2	86.20%	98.94%
CHEMBL4227	P25090	Lipoxin A4 receptor	85.90%	100.00%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	84.71%	85.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.70%	96.95%
CHEMBL2535	P11166	Glucose transporter	84.69%	98.75%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.37%	95.89%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	82.90%	93.00%
CHEMBL242	Q92731	Estrogen receptor beta	82.31%	98.35%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	82.11%	91.71%
CHEMBL4101	P17612	cAMP-dependent protein kinase alpha-catalytic subunit	81.86%	82.86%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.45%	95.89%
CHEMBL221	P23219	Cyclooxygenase-1	80.93%	90.17%
CHEMBL3286	P00749	Urokinase-type plasminogen activator	80.43%	97.88%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139585432
• LOTUS: LTS0037659
• wikiData: Q77422319