Me-Val-Val-N(Me)Val-N(Me)Val-Val-N(Me)Val-N(Me)Phe-N(Me)Val-NHBuNH2

Details

• Internal ID: 2add6821-3091-4bd0-9bd1-c337926ecb27
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides
• IUPAC Name: (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-(4-aminobutylamino)-3-methyl-1-oxobutan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide
• SMILES (Canonical): CC(C)C(C(=O)NC(C(C)C)C(=O)N(C)C(C(C)C)C(=O)N(C)C(C(C)C)C(=O)NC(C(C)C)C(=O)N(C)C(C(C)C)C(=O)N(C)C(CC1=CC=CC=C1)C(=O)N(C)C(C(C)C)C(=O)NCCCCN)NC
• SMILES (Isomeric): CC(C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N(C)[C@@H](CC1=CC=CC=C1)C(=O)N(C)[C@@H](C(C)C)C(=O)NCCCCN)NC
• InChI: InChI=1S/C54H96N10O8/c1-31(2)40(56-15)47(65)58-41(32(3)4)51(69)64(20)46(37(13)14)54(72)62(18)44(35(9)10)49(67)59-42(33(5)6)52(70)63(19)45(36(11)12)53(71)60(16)39(30-38-26-22-21-23-27-38)50(68)61(17)43(34(7)8)48(66)57-29-25-24-28-55/h21-23,26-27,31-37,39-46,56H,24-25,28-30,55H2,1-20H3,(H,57,66)(H,58,65)(H,59,67)/t39-,40-,41-,42-,43-,44-,45-,46-/m0/s1
• InChI Key: LKPKESUVLFYKLC-QVWIHFFISA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₅₄H₉₆N₁₀O₈
• Molecular Weight: 1013.40 g/mol
• Exact Mass: 1012.74126006 g/mol
• Topological Polar Surface Area (TPSA): 227.00 Ų
• XlogP: 6.80
• Atomic LogP (AlogP): 3.37
• H-Bond Acceptor: 10
• H-Bond Donor: 5
• Rotatable Bonds: 29

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6824	68.24%
Caco-2	-	0.8601	86.01%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Lysosomes	0.5446	54.46%
OATP2B1 inhibitior	-	0.5757	57.57%
OATP1B1 inhibitior	+	0.8953	89.53%
OATP1B3 inhibitior	+	0.9437	94.37%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.9528	95.28%
P-glycoprotein inhibitior	+	0.7490	74.90%
P-glycoprotein substrate	+	0.8669	86.69%
CYP3A4 substrate	+	0.6205	62.05%
CYP2C9 substrate	-	0.8106	81.06%
CYP2D6 substrate	-	0.7463	74.63%
CYP3A4 inhibition	-	0.5924	59.24%
CYP2C9 inhibition	-	0.9071	90.71%
CYP2C19 inhibition	-	0.7886	78.86%
CYP2D6 inhibition	-	0.9034	90.34%
CYP1A2 inhibition	-	0.9470	94.70%
CYP2C8 inhibition	-	0.7129	71.29%
CYP inhibitory promiscuity	-	0.9823	98.23%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8100	81.00%
Carcinogenicity (trinary)	Non-required	0.7076	70.76%
Eye corrosion	-	0.9855	98.55%
Eye irritation	-	0.9019	90.19%
Skin irritation	-	0.7942	79.42%
Skin corrosion	-	0.8948	89.48%
Ames mutagenesis	-	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7461	74.61%
Micronuclear	+	0.6000	60.00%
Hepatotoxicity	-	0.5635	56.35%
skin sensitisation	-	0.8738	87.38%
Respiratory toxicity	+	0.8778	87.78%
Reproductive toxicity	+	0.5778	57.78%
Mitochondrial toxicity	+	0.9000	90.00%
Nephrotoxicity	-	0.7955	79.55%
Acute Oral Toxicity (c)	III	0.7365	73.65%
Estrogen receptor binding	+	0.8004	80.04%
Androgen receptor binding	+	0.6824	68.24%
Thyroid receptor binding	+	0.5630	56.30%
Glucocorticoid receptor binding	+	0.7055	70.55%
Aromatase binding	+	0.5962	59.62%
PPAR gamma	+	0.8001	80.01%
Honey bee toxicity	-	0.8624	86.24%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	-	0.4036	40.36%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.75%	98.95%
CHEMBL3492	P49721	Proteasome Macropain subunit	99.03%	90.24%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.40%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	95.18%	90.17%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.89%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.35%	95.56%
CHEMBL4208	P20618	Proteasome component C5	89.80%	90.00%
CHEMBL5261	Q7L7X3	Serine/threonine-protein kinase TAO1	89.68%	89.33%
CHEMBL2514	O95665	Neurotensin receptor 2	88.95%	100.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.37%	91.11%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	87.89%	100.00%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	87.52%	96.37%
CHEMBL2885	P07451	Carbonic anhydrase III	86.88%	87.45%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	86.38%	95.64%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	86.37%	98.33%
CHEMBL3891	P07384	Calpain 1	85.71%	93.04%
CHEMBL4227	P25090	Lipoxin A4 receptor	85.64%	100.00%
CHEMBL3401	O75469	Pregnane X receptor	85.44%	94.73%
CHEMBL5028	O14672	ADAM10	84.93%	97.50%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	84.35%	95.50%
CHEMBL1255126	O15151	Protein Mdm4	83.29%	90.20%
CHEMBL5701	Q9H2K8	Serine/threonine-protein kinase TAO3	82.22%	96.67%
CHEMBL4072	P07858	Cathepsin B	81.76%	93.67%
CHEMBL4581	P52732	Kinesin-like protein 1	80.10%	93.18%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139591166
• LOTUS: LTS0008497
• wikiData: Q105153194