H-DL-Ala-DL-Cys-DL-Ser-DL-Tyr-Gly-DL-Asn-Gly-DL-Val-DL-Tyr-DL-Cys-DL-Asn-DL-Asn-al

Details

• Internal ID: c3de7fde-0f44-47e1-896e-0659ca592781
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Hybrid peptides
• IUPAC Name: N-[2-[[1-[[1-[[1-[[4-amino-1-[(4-amino-1,4-dioxobutan-2-yl)amino]-1,4-dioxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-2-[[2-[[2-[[2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]butanediamide
• SMILES (Canonical): CC(C)C(C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(CS)C(=O)NC(CC(=O)N)C(=O)NC(CC(=O)N)C=O)NC(=O)CNC(=O)C(CC(=O)N)NC(=O)CNC(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(CO)NC(=O)C(CS)NC(=O)C(C)N
• SMILES (Isomeric): CC(C)C(C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(CS)C(=O)NC(CC(=O)N)C(=O)NC(CC(=O)N)C=O)NC(=O)CNC(=O)C(CC(=O)N)NC(=O)CNC(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(CO)NC(=O)C(CS)NC(=O)C(C)N
• InChI: InChI=1S/C51H73N15O18S2/c1-23(2)42(51(84)62-31(13-26-6-10-29(70)11-7-26)47(80)65-36(22-86)49(82)61-33(16-39(55)73)46(79)58-27(19-67)14-37(53)71)66-41(75)18-57-45(78)32(15-38(54)72)59-40(74)17-56-44(77)30(12-25-4-8-28(69)9-5-25)60-48(81)34(20-68)63-50(83)35(21-85)64-43(76)24(3)52/h4-11,19,23-24,27,30-36,42,68-70,85-86H,12-18,20-22,52H2,1-3H3,(H2,53,71)(H2,54,72)(H2,55,73)(H,56,77)(H,57,78)(H,58,79)(H,59,74)(H,60,81)(H,61,82)(H,62,84)(H,63,83)(H,64,76)(H,65,80)(H,66,75)
• InChI Key: ZIOYVSHKEKTSEY-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₁H₇₃N₁₅O₁₈S₂
• Molecular Weight: 1248.30 g/mol
• Exact Mass: 1247.46994289 g/mol
• Topological Polar Surface Area (TPSA): 555.00 Ų
• XlogP: -6.70
• Atomic LogP (AlogP): -8.84
• H-Bond Acceptor: 21
• 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	+	0.9302	93.02%
Caco-2	-	0.8634	86.34%
Blood Brain Barrier	-	0.8500	85.00%
Human oral bioavailability	-	0.7571	75.71%
Subcellular localzation	Mitochondria	0.6177	61.77%
OATP2B1 inhibitior	-	0.8581	85.81%
OATP1B1 inhibitior	+	0.8379	83.79%
OATP1B3 inhibitior	+	0.9399	93.99%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.9397	93.97%
P-glycoprotein inhibitior	+	0.7425	74.25%
P-glycoprotein substrate	+	0.8044	80.44%
CYP3A4 substrate	+	0.6459	64.59%
CYP2C9 substrate	-	0.8027	80.27%
CYP2D6 substrate	-	0.7906	79.06%
CYP3A4 inhibition	-	0.6252	62.52%
CYP2C9 inhibition	-	0.8695	86.95%
CYP2C19 inhibition	-	0.7548	75.48%
CYP2D6 inhibition	-	0.8863	88.63%
CYP1A2 inhibition	-	0.8882	88.82%
CYP2C8 inhibition	+	0.5723	57.23%
CYP inhibitory promiscuity	-	0.8706	87.06%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7800	78.00%
Carcinogenicity (trinary)	Non-required	0.6705	67.05%
Eye corrosion	-	0.9894	98.94%
Eye irritation	-	0.8965	89.65%
Skin irritation	-	0.8130	81.30%
Skin corrosion	-	0.9442	94.42%
Ames mutagenesis	-	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7411	74.11%
Micronuclear	+	0.7400	74.00%
Hepatotoxicity	-	0.5580	55.80%
skin sensitisation	-	0.8860	88.60%
Respiratory toxicity	+	0.7889	78.89%
Reproductive toxicity	+	0.7667	76.67%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	-	0.7223	72.23%
Acute Oral Toxicity (c)	III	0.7166	71.66%
Estrogen receptor binding	+	0.6663	66.63%
Androgen receptor binding	+	0.7682	76.82%
Thyroid receptor binding	+	0.6714	67.14%
Glucocorticoid receptor binding	+	0.7022	70.22%
Aromatase binding	+	0.7227	72.27%
PPAR gamma	+	0.7024	70.24%
Honey bee toxicity	-	0.8074	80.74%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.7100	71.00%
Fish aquatic toxicity	+	0.6834	68.34%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.83%	98.95%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	98.89%	97.23%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.31%	94.45%
CHEMBL1255126	O15151	Protein Mdm4	97.65%	90.20%
CHEMBL5261	Q7L7X3	Serine/threonine-protein kinase TAO1	97.06%	89.33%
CHEMBL4801	P29466	Caspase-1	96.82%	96.85%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	96.81%	100.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.93%	91.11%
CHEMBL3837	P07711	Cathepsin L	95.22%	96.61%
CHEMBL3286	P00749	Urokinase-type plasminogen activator	94.28%	97.88%
CHEMBL236	P41143	Delta opioid receptor	93.72%	99.35%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.38%	99.17%
CHEMBL2514	O95665	Neurotensin receptor 2	93.18%	100.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.73%	96.09%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	91.23%	97.21%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	90.26%	95.50%
CHEMBL3891	P07384	Calpain 1	89.39%	93.04%
CHEMBL4208	P20618	Proteasome component C5	88.73%	90.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.11%	95.56%
CHEMBL259	P32245	Melanocortin receptor 4	87.99%	95.38%
CHEMBL5701	Q9H2K8	Serine/threonine-protein kinase TAO3	87.44%	96.67%
CHEMBL2535	P11166	Glucose transporter	87.00%	98.75%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	86.41%	93.10%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	84.64%	93.00%
CHEMBL2413	P32246	C-C chemokine receptor type 1	84.19%	89.50%
CHEMBL4973	P43004	Excitatory amino acid transporter 2	83.59%	98.75%
CHEMBL3437	Q16853	Amine oxidase, copper containing	83.58%	94.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	81.72%	99.15%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	81.57%	95.00%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	81.01%	85.00%
CHEMBL3663	P62993	Growth factor receptor-bound protein 2	80.80%	90.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.60%	90.71%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139584027
• LOTUS: LTS0080313
• wikiData: Q77278686