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2-[[3-[(6-chloro-1H-indol-3-yl)methyl]-7,12-dimethyl-6,9-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-5-(diaminomethylideneamino)pentanoic acid

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 1fa3ab9b-8a8e-4287-a59a-22044158385b
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name 2-[[3-[(6-chloro-1H-indol-3-yl)methyl]-7,12-dimethyl-6,9-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-5-(diaminomethylideneamino)pentanoic acid
SMILES (Canonical) CC1C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)NCCCCC(C(=O)N1)NC(=O)NC(CCCN=C(N)N)C(=O)O)CC2=CNC3=C2C=CC(=C3)Cl)CC(C)C)C)CC(C)C
SMILES (Isomeric) CC1C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)NCCCCC(C(=O)N1)NC(=O)NC(CCCN=C(N)N)C(=O)O)CC2=CNC3=C2C=CC(=C3)Cl)CC(C)C)C)CC(C)C
InChI InChI=1S/C40H62ClN11O8/c1-21(2)16-31-37(57)52(6)32(17-22(3)4)36(56)48-30(18-24-20-46-29-19-25(41)12-13-26(24)29)34(54)44-14-8-7-10-27(35(55)47-23(5)33(53)49-31)50-40(60)51-28(38(58)59)11-9-15-45-39(42)43/h12-13,19-23,27-28,30-32,46H,7-11,14-18H2,1-6H3,(H,44,54)(H,47,55)(H,48,56)(H,49,53)(H,58,59)(H4,42,43,45)(H2,50,51,60)
InChI Key SMGZZYPQBGMCMR-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C40H62ClN11O8
Molecular Weight 860.40 g/mol
Exact Mass 859.4471357 g/mol
Topological Polar Surface Area (TPSA) 295.00 Ų
XlogP 2.50
Atomic LogP (AlogP) 1.23
H-Bond Acceptor 8
H-Bond Donor 10
Rotatable Bonds 13

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[[3-[(6-chloro-1H-indol-3-yl)methyl]-7,12-dimethyl-6,9-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-5-(diaminomethylideneamino)pentanoic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9054 90.54%
Caco-2 - 0.8651 86.51%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Lysosomes 0.5062 50.62%
OATP2B1 inhibitior - 0.7109 71.09%
OATP1B1 inhibitior + 0.8326 83.26%
OATP1B3 inhibitior + 0.9360 93.60%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.9502 95.02%
P-glycoprotein inhibitior + 0.7491 74.91%
P-glycoprotein substrate + 0.8659 86.59%
CYP3A4 substrate + 0.7474 74.74%
CYP2C9 substrate - 0.6070 60.70%
CYP2D6 substrate - 0.8406 84.06%
CYP3A4 inhibition - 0.6817 68.17%
CYP2C9 inhibition - 0.6922 69.22%
CYP2C19 inhibition - 0.7064 70.64%
CYP2D6 inhibition - 0.8601 86.01%
CYP1A2 inhibition - 0.7594 75.94%
CYP2C8 inhibition + 0.6921 69.21%
CYP inhibitory promiscuity - 0.9311 93.11%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7700 77.00%
Carcinogenicity (trinary) Non-required 0.5926 59.26%
Eye corrosion - 0.9829 98.29%
Eye irritation - 0.9077 90.77%
Skin irritation - 0.7599 75.99%
Skin corrosion - 0.9199 91.99%
Ames mutagenesis - 0.6900 69.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4640 46.40%
Micronuclear + 0.8300 83.00%
Hepatotoxicity - 0.5318 53.18%
skin sensitisation - 0.8430 84.30%
Respiratory toxicity + 0.8778 87.78%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity - 0.6041 60.41%
Acute Oral Toxicity (c) III 0.5904 59.04%
Estrogen receptor binding + 0.8159 81.59%
Androgen receptor binding + 0.6276 62.76%
Thyroid receptor binding + 0.5991 59.91%
Glucocorticoid receptor binding - 0.5000 50.00%
Aromatase binding + 0.6775 67.75%
PPAR gamma + 0.7584 75.84%
Honey bee toxicity - 0.7567 75.67%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5700 57.00%
Fish aquatic toxicity + 0.9691 96.91%

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 99.67% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.42% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 99.31% 94.45%
CHEMBL204 P00734 Thrombin 99.25% 96.01%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.66% 96.09%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 96.93% 88.42%
CHEMBL3155 P34969 Serotonin 7 (5-HT7) receptor 95.93% 90.71%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 95.18% 92.88%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 94.66% 98.33%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 94.45% 90.71%
CHEMBL4072 P07858 Cathepsin B 92.61% 93.67%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 92.39% 89.62%
CHEMBL4608 P33032 Melanocortin receptor 5 92.35% 97.00%
CHEMBL259 P32245 Melanocortin receptor 4 92.26% 95.38%
CHEMBL3359 P21462 Formyl peptide receptor 1 92.18% 93.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.08% 97.09%
CHEMBL213 P08588 Beta-1 adrenergic receptor 91.53% 95.56%
CHEMBL4040 P28482 MAP kinase ERK2 91.06% 83.82%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 90.89% 96.00%
CHEMBL4644 P41968 Melanocortin receptor 3 90.81% 99.52%
CHEMBL3384 Q16512 Protein kinase N1 89.79% 80.71%
CHEMBL261 P00915 Carbonic anhydrase I 89.57% 96.76%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 88.58% 97.23%
CHEMBL4101 P17612 cAMP-dependent protein kinase alpha-catalytic subunit 88.38% 82.86%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 87.84% 96.90%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 87.37% 95.50%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 87.20% 95.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 87.13% 100.00%
CHEMBL226 P30542 Adenosine A1 receptor 87.04% 95.93%
CHEMBL2413 P32246 C-C chemokine receptor type 1 86.59% 89.50%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 86.17% 90.24%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 85.85% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.80% 86.33%
CHEMBL1949 P62937 Cyclophilin A 85.63% 98.57%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 85.56% 93.03%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.55% 95.89%
CHEMBL333 P08253 Matrix metalloproteinase-2 85.43% 96.31%
CHEMBL3729 P22748 Carbonic anhydrase IV 85.40% 99.23%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.35% 95.56%
CHEMBL2094135 Q96BI3 Gamma-secretase 85.09% 98.05%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 84.25% 96.47%
CHEMBL255 P29275 Adenosine A2b receptor 83.95% 98.59%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 83.78% 93.10%
CHEMBL217 P14416 Dopamine D2 receptor 82.95% 95.62%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 82.67% 97.64%
CHEMBL340 P08684 Cytochrome P450 3A4 82.23% 91.19%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 82.23% 99.15%
CHEMBL1937 Q92769 Histone deacetylase 2 81.92% 94.75%
CHEMBL5103 Q969S8 Histone deacetylase 10 81.84% 90.08%
CHEMBL4816 Q9Y243 Serine/threonine-protein kinase AKT3 81.56% 96.28%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 81.53% 97.50%
CHEMBL4296 Q15858 Sodium channel protein type IX alpha subunit 80.77% 96.11%
CHEMBL3837 P07711 Cathepsin L 80.25% 96.61%

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 163021090
LOTUS LTS0109590
wikiData Q105255918