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AP803

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID 0abc57a4-cbeb-44db-876d-8acfad206d13
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
IUPAC Name (2S)-2-[[(3S,9S,12S,15R)-6-butan-2-yl-7-methyl-9-(2-methylpropyl)-12-(2-methylsulfanylethyl)-3-(2-methylsulfinylethyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-4-methylpentanoic acid
SMILES (Canonical) CCC(C)C1C(=O)NC(C(=O)NCCCCC(C(=O)NC(C(=O)NC(C(=O)N1C)CC(C)C)CCSC)NC(=O)NC(CC(C)C)C(=O)O)CCS(=O)C
SMILES (Isomeric) CCC(C)C1C(=O)N[C@H](C(=O)NCCCC[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1C)CC(C)C)CCSC)NC(=O)N[C@@H](CC(C)C)C(=O)O)CCS(=O)C
InChI InChI=1S/C36H65N7O9S2/c1-10-23(6)29-33(47)39-26(15-18-54(9)52)30(44)37-16-12-11-13-24(41-36(51)42-28(35(49)50)20-22(4)5)31(45)38-25(14-17-53-8)32(46)40-27(19-21(2)3)34(48)43(29)7/h21-29H,10-20H2,1-9H3,(H,37,44)(H,38,45)(H,39,47)(H,40,46)(H,49,50)(H2,41,42,51)/t23?,24-,25+,26+,27+,28+,29?,54?/m1/s1
InChI Key ZMEKYFONCOOOPU-VLKLXNQJSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C36H65N7O9S2
Molecular Weight 804.10 g/mol
Exact Mass 803.42851902 g/mol
Topological Polar Surface Area (TPSA) 277.00 Ų
XlogP 2.40
Atomic LogP (AlogP) 1.35
H-Bond Acceptor 9
H-Bond Donor 7
Rotatable Bonds 15

Synonyms

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AP803

2D Structure

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2D Structure of AP803

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6775 67.75%
Caco-2 - 0.8605 86.05%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Lysosomes 0.5493 54.93%
OATP2B1 inhibitior - 0.5753 57.53%
OATP1B1 inhibitior + 0.8249 82.49%
OATP1B3 inhibitior + 0.9276 92.76%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.8389 83.89%
P-glycoprotein inhibitior + 0.7182 71.82%
P-glycoprotein substrate + 0.8552 85.52%
CYP3A4 substrate + 0.6937 69.37%
CYP2C9 substrate + 0.6021 60.21%
CYP2D6 substrate - 0.8724 87.24%
CYP3A4 inhibition - 0.8783 87.83%
CYP2C9 inhibition - 0.7889 78.89%
CYP2C19 inhibition - 0.8053 80.53%
CYP2D6 inhibition - 0.8942 89.42%
CYP1A2 inhibition - 0.8465 84.65%
CYP2C8 inhibition + 0.6495 64.95%
CYP inhibitory promiscuity - 0.9953 99.53%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.6300 63.00%
Carcinogenicity (trinary) Non-required 0.6011 60.11%
Eye corrosion - 0.9797 97.97%
Eye irritation - 0.9067 90.67%
Skin irritation - 0.7664 76.64%
Skin corrosion - 0.9215 92.15%
Ames mutagenesis - 0.6400 64.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5994 59.94%
Micronuclear + 0.7700 77.00%
Hepatotoxicity + 0.5375 53.75%
skin sensitisation - 0.8447 84.47%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.6556 65.56%
Mitochondrial toxicity + 0.6875 68.75%
Nephrotoxicity - 0.5602 56.02%
Acute Oral Toxicity (c) III 0.5921 59.21%
Estrogen receptor binding + 0.8063 80.63%
Androgen receptor binding + 0.5958 59.58%
Thyroid receptor binding + 0.5606 56.06%
Glucocorticoid receptor binding + 0.6187 61.87%
Aromatase binding + 0.6694 66.94%
PPAR gamma + 0.6446 64.46%
Honey bee toxicity - 0.7685 76.85%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity + 0.7749 77.49%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
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%
CHEMBL204 P00734 Thrombin 98.52% 96.01%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.40% 96.09%
CHEMBL3359 P21462 Formyl peptide receptor 1 98.22% 93.56%
CHEMBL226 P30542 Adenosine A1 receptor 97.67% 95.93%
CHEMBL5103 Q969S8 Histone deacetylase 10 95.09% 90.08%
CHEMBL221 P23219 Cyclooxygenase-1 94.94% 90.17%
CHEMBL268 P43235 Cathepsin K 93.67% 96.85%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.64% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.64% 94.45%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 92.38% 88.42%
CHEMBL4227 P25090 Lipoxin A4 receptor 92.37% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.15% 97.09%
CHEMBL332 P03956 Matrix metalloproteinase-1 91.97% 94.50%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 91.75% 90.71%
CHEMBL4462 Q8IXJ6 NAD-dependent deacetylase sirtuin 2 91.62% 90.24%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 91.56% 93.00%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 91.24% 98.33%
CHEMBL4072 P07858 Cathepsin B 90.86% 93.67%
CHEMBL1075317 P61964 WD repeat-containing protein 5 89.31% 96.33%
CHEMBL4979 P13866 Sodium/glucose cotransporter 1 89.04% 98.24%
CHEMBL3024 P53350 Serine/threonine-protein kinase PLK1 88.10% 97.43%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 87.57% 97.64%
CHEMBL4040 P28482 MAP kinase ERK2 87.48% 83.82%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 87.05% 95.00%
CHEMBL2413 P32246 C-C chemokine receptor type 1 86.99% 89.50%
CHEMBL259 P32245 Melanocortin receptor 4 86.99% 95.38%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 86.95% 93.03%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.88% 97.14%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 86.82% 96.47%
CHEMBL321 P14780 Matrix metalloproteinase 9 85.97% 92.12%
CHEMBL5255 O00206 Toll-like receptor 4 85.91% 92.50%
CHEMBL333 P08253 Matrix metalloproteinase-2 85.50% 96.31%
CHEMBL3155 P34969 Serotonin 7 (5-HT7) receptor 84.34% 90.71%
CHEMBL1907598 P05106 Integrin alpha-V/beta-3 84.04% 95.71%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 83.91% 95.50%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 83.61% 90.24%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 83.50% 96.90%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.23% 94.33%
CHEMBL4616 Q92847 Ghrelin receptor 83.16% 92.00%
CHEMBL255 P29275 Adenosine A2b receptor 82.46% 98.59%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 82.22% 91.03%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 81.44% 97.50%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 81.26% 96.00%
CHEMBL2094135 Q96BI3 Gamma-secretase 81.13% 98.05%
CHEMBL4208 P20618 Proteasome component C5 80.79% 90.00%
CHEMBL4644 P41968 Melanocortin receptor 3 80.51% 99.52%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 146683810
LOTUS LTS0261988
wikiData Q105379393