H-Lys-Asn-Ala-Asp-Gly-Thr-Lys-Trp-OH

Details

• Internal ID: 762e5025-f3b1-417f-933c-923abd90550e
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Hybrid peptides
• IUPAC Name: (3S)-4-[[2-[[(2S,3R)-1-[[(2S)-6-amino-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]-4-oxobutanoic acid
• SMILES (Canonical): CC(C(C(=O)NC(CCCCN)C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)O)NC(=O)CNC(=O)C(CC(=O)O)NC(=O)C(C)NC(=O)C(CC(=O)N)NC(=O)C(CCCCN)N)O
• SMILES (Isomeric): C[C@H]([C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)O)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCCCN)N)O
• InChI: InChI=1S/C40H62N12O13/c1-20(47-38(62)27(16-30(44)54)50-35(59)24(43)10-5-7-13-41)34(58)49-28(17-32(56)57)36(60)46-19-31(55)52-33(21(2)53)39(63)48-26(12-6-8-14-42)37(61)51-29(40(64)65)15-22-18-45-25-11-4-3-9-23(22)25/h3-4,9,11,18,20-21,24,26-29,33,45,53H,5-8,10,12-17,19,41-43H2,1-2H3,(H2,44,54)(H,46,60)(H,47,62)(H,48,63)(H,49,58)(H,50,59)(H,51,61)(H,52,55)(H,56,57)(H,64,65)/t20-,21+,24-,26-,27-,28-,29-,33-/m0/s1
• InChI Key: WZYKMNPODUQFPH-UOAYTEPPSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₀H₆₂N₁₂O₁₃
• Molecular Weight: 919.00 g/mol
• Exact Mass: 918.45593008 g/mol
• Topological Polar Surface Area (TPSA): 436.00 Ų
• XlogP: -9.40
• Atomic LogP (AlogP): -4.84
• H-Bond Acceptor: 14
• H-Bond Donor: 15
• Rotatable Bonds: 30

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8600	86.00%
Caco-2	-	0.8704	87.04%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.5933	59.33%
OATP2B1 inhibitior	-	0.8569	85.69%
OATP1B1 inhibitior	+	0.8652	86.52%
OATP1B3 inhibitior	+	0.9434	94.34%
MATE1 inhibitior	-	0.9609	96.09%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	+	0.8940	89.40%
P-glycoprotein inhibitior	+	0.7454	74.54%
P-glycoprotein substrate	+	0.7937	79.37%
CYP3A4 substrate	+	0.6966	69.66%
CYP2C9 substrate	-	0.7965	79.65%
CYP2D6 substrate	-	0.7794	77.94%
CYP3A4 inhibition	-	0.9650	96.50%
CYP2C9 inhibition	-	0.9306	93.06%
CYP2C19 inhibition	-	0.8932	89.32%
CYP2D6 inhibition	-	0.9295	92.95%
CYP1A2 inhibition	-	0.8606	86.06%
CYP2C8 inhibition	+	0.5635	56.35%
CYP inhibitory promiscuity	-	0.8833	88.33%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.6842	68.42%
Eye corrosion	-	0.9914	99.14%
Eye irritation	-	0.9010	90.10%
Skin irritation	-	0.8129	81.29%
Skin corrosion	-	0.9454	94.54%
Ames mutagenesis	-	0.8600	86.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3718	37.18%
Micronuclear	+	0.6900	69.00%
Hepatotoxicity	-	0.7217	72.17%
skin sensitisation	-	0.9049	90.49%
Respiratory toxicity	+	0.8333	83.33%
Reproductive toxicity	+	0.8929	89.29%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	-	0.7001	70.01%
Acute Oral Toxicity (c)	III	0.6185	61.85%
Estrogen receptor binding	+	0.8004	80.04%
Androgen receptor binding	+	0.6457	64.57%
Thyroid receptor binding	+	0.5162	51.62%
Glucocorticoid receptor binding	-	0.5631	56.31%
Aromatase binding	+	0.6717	67.17%
PPAR gamma	+	0.7329	73.29%
Honey bee toxicity	-	0.8095	80.95%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.7600	76.00%
Fish aquatic toxicity	-	0.6911	69.11%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.79%	98.95%
CHEMBL1255126	O15151	Protein Mdm4	99.62%	90.20%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.60%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	98.56%	90.17%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	97.99%	97.23%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.86%	96.09%
CHEMBL230	P35354	Cyclooxygenase-2	96.95%	89.63%
CHEMBL4040	P28482	MAP kinase ERK2	96.25%	83.82%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	95.90%	97.21%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	95.44%	100.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	95.26%	96.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.36%	95.56%
CHEMBL4816	Q9Y243	Serine/threonine-protein kinase AKT3	94.11%	96.28%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	93.94%	98.33%
CHEMBL3176	O43603	Galanin receptor 2	93.33%	98.89%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	92.49%	88.42%
CHEMBL2514	O95665	Neurotensin receptor 2	91.98%	100.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.19%	99.17%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	90.82%	95.50%
CHEMBL3776	Q14790	Caspase-8	90.72%	97.06%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.71%	94.45%
CHEMBL3310	Q96DB2	Histone deacetylase 11	89.34%	88.56%
CHEMBL3359	P21462	Formyl peptide receptor 1	88.44%	93.56%
CHEMBL236	P41143	Delta opioid receptor	87.83%	99.35%
CHEMBL4018	P49146	Neuropeptide Y receptor type 2	86.93%	98.94%
CHEMBL2535	P11166	Glucose transporter	86.79%	98.75%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	86.28%	89.62%
CHEMBL213	P08588	Beta-1 adrenergic receptor	85.88%	95.56%
CHEMBL5939	Q9NZ08	Endoplasmic reticulum aminopeptidase 1	85.48%	100.00%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	84.62%	91.81%
CHEMBL2885	P07451	Carbonic anhydrase III	84.40%	87.45%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.00%	96.95%
CHEMBL2094135	Q96BI3	Gamma-secretase	83.96%	98.05%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	83.52%	94.62%
CHEMBL2431	P31751	Serine/threonine-protein kinase AKT2	83.32%	98.33%
CHEMBL4227	P25090	Lipoxin A4 receptor	83.24%	100.00%
CHEMBL4101	P17612	cAMP-dependent protein kinase alpha-catalytic subunit	82.99%	82.86%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	82.58%	96.47%
CHEMBL1287628	Q9Y5S8	NADPH oxidase 1	82.36%	95.48%
CHEMBL5028	O14672	ADAM10	82.29%	97.50%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	82.09%	99.15%
CHEMBL3038469	P24941	CDK2/Cyclin A	81.79%	91.38%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.81%	97.09%
CHEMBL3308	P55212	Caspase-6	80.47%	97.56%

Plants that contains it

• Phytolacca americana

Cross-Links

• PubChem: 163188400
• LOTUS: LTS0258010
• wikiData: Q105323646