benzylcarbonyl-DL-Val-DL-Asp-DL-Ala-DL-Leu(3-OH)-Gly-DL-Ala-DL-Phe-OH

Details

• Internal ID: 2577734a-0d2b-422c-a642-6b9a32bff17f
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
• IUPAC Name: 4-[[1-[[1-[[2-[[1-[(1-carboxy-2-phenylethyl)amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-[[3-methyl-2-[(2-phenylacetyl)amino]butanoyl]amino]-4-oxobutanoic acid
• SMILES (Canonical): CC(C)C(C(C(=O)NCC(=O)NC(C)C(=O)NC(CC1=CC=CC=C1)C(=O)O)NC(=O)C(C)NC(=O)C(CC(=O)O)NC(=O)C(C(C)C)NC(=O)CC2=CC=CC=C2)O
• SMILES (Isomeric): CC(C)C(C(C(=O)NCC(=O)NC(C)C(=O)NC(CC1=CC=CC=C1)C(=O)O)NC(=O)C(C)NC(=O)C(CC(=O)O)NC(=O)C(C(C)C)NC(=O)CC2=CC=CC=C2)O
• InChI: InChI=1S/C40H55N7O12/c1-21(2)32(46-29(48)18-26-15-11-8-12-16-26)39(57)44-27(19-31(50)51)37(55)43-24(6)36(54)47-33(34(52)22(3)4)38(56)41-20-30(49)42-23(5)35(53)45-28(40(58)59)17-25-13-9-7-10-14-25/h7-16,21-24,27-28,32-34,52H,17-20H2,1-6H3,(H,41,56)(H,42,49)(H,43,55)(H,44,57)(H,45,53)(H,46,48)(H,47,54)(H,50,51)(H,58,59)
• InChI Key: AYHQEXAHORNEMG-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₀H₅₅N₇O₁₂
• Molecular Weight: 825.90 g/mol
• Exact Mass: 825.39087022 g/mol
• Topological Polar Surface Area (TPSA): 299.00 Ų
• XlogP: 1.20
• Atomic LogP (AlogP): -1.23
• H-Bond Acceptor: 10
• H-Bond Donor: 10
• Rotatable Bonds: 23

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.5532	55.32%
Caco-2	-	0.8716	87.16%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.7798	77.98%
OATP2B1 inhibitior	+	0.5673	56.73%
OATP1B1 inhibitior	+	0.8605	86.05%
OATP1B3 inhibitior	+	0.9278	92.78%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7649	76.49%
BSEP inhibitior	+	0.8400	84.00%
P-glycoprotein inhibitior	+	0.7329	73.29%
P-glycoprotein substrate	+	0.6867	68.67%
CYP3A4 substrate	+	0.6361	63.61%
CYP2C9 substrate	+	0.6298	62.98%
CYP2D6 substrate	-	0.8380	83.80%
CYP3A4 inhibition	-	0.7351	73.51%
CYP2C9 inhibition	-	0.8347	83.47%
CYP2C19 inhibition	-	0.8747	87.47%
CYP2D6 inhibition	-	0.8856	88.56%
CYP1A2 inhibition	-	0.9293	92.93%
CYP2C8 inhibition	-	0.6916	69.16%
CYP inhibitory promiscuity	-	0.8272	82.72%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8200	82.00%
Carcinogenicity (trinary)	Non-required	0.6780	67.80%
Eye corrosion	-	0.9937	99.37%
Eye irritation	-	0.9053	90.53%
Skin irritation	-	0.8510	85.10%
Skin corrosion	-	0.9670	96.70%
Ames mutagenesis	-	0.7600	76.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6522	65.22%
Micronuclear	+	0.6700	67.00%
Hepatotoxicity	-	0.5091	50.91%
skin sensitisation	-	0.9176	91.76%
Respiratory toxicity	+	0.9000	90.00%
Reproductive toxicity	+	0.6333	63.33%
Mitochondrial toxicity	+	0.7625	76.25%
Nephrotoxicity	-	0.5665	56.65%
Acute Oral Toxicity (c)	III	0.6618	66.18%
Estrogen receptor binding	+	0.7896	78.96%
Androgen receptor binding	+	0.6755	67.55%
Thyroid receptor binding	+	0.5688	56.88%
Glucocorticoid receptor binding	+	0.6011	60.11%
Aromatase binding	+	0.5688	56.88%
PPAR gamma	+	0.7142	71.42%
Honey bee toxicity	-	0.8947	89.47%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.7300	73.00%
Fish aquatic toxicity	+	0.6774	67.74%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.93%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	99.76%	90.17%
CHEMBL230	P35354	Cyclooxygenase-2	98.71%	89.63%
CHEMBL1255126	O15151	Protein Mdm4	96.94%	90.20%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	95.77%	100.00%
CHEMBL3468	P55210	Caspase-7	93.24%	95.68%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.08%	99.17%
CHEMBL3308	P55212	Caspase-6	92.88%	97.56%
CHEMBL5701	Q9H2K8	Serine/threonine-protein kinase TAO3	92.58%	96.67%
CHEMBL5261	Q7L7X3	Serine/threonine-protein kinase TAO1	92.55%	89.33%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	91.55%	95.50%
CHEMBL3776	Q14790	Caspase-8	90.89%	97.06%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.10%	91.11%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	90.08%	96.00%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	89.92%	98.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.10%	95.56%
CHEMBL236	P41143	Delta opioid receptor	86.14%	99.35%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.29%	96.09%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	85.17%	97.23%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.84%	85.14%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	83.54%	99.15%
CHEMBL2514	O95665	Neurotensin receptor 2	83.37%	100.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.19%	93.56%
CHEMBL209	P07477	Trypsin I	81.75%	90.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.71%	93.00%
CHEMBL2535	P11166	Glucose transporter	81.04%	98.75%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	80.20%	96.37%
CHEMBL1907588	P02708	Acetylcholine receptor; alpha1/beta1/delta/gamma	80.05%	98.33%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.01%	97.14%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 76513379
• LOTUS: LTS0237184
• wikiData: Q103816541