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5-(diaminomethylideneamino)-2-[[3-(1H-indol-3-ylmethyl)-7,12-dimethyl-6,9-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]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 df5c4182-f9af-466b-bd3c-25d09f74dbd3
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name 5-(diaminomethylideneamino)-2-[[3-(1H-indol-3-ylmethyl)-7,12-dimethyl-6,9-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]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=CC=CC=C32)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=CC=CC=C32)CC(C)C)C)CC(C)C
InChI InChI=1S/C40H63N11O8/c1-22(2)18-31-37(56)51(6)32(19-23(3)4)36(55)47-30(20-25-21-45-27-13-8-7-12-26(25)27)34(53)43-16-10-9-14-28(35(54)46-24(5)33(52)48-31)49-40(59)50-29(38(57)58)15-11-17-44-39(41)42/h7-8,12-13,21-24,28-32,45H,9-11,14-20H2,1-6H3,(H,43,53)(H,46,54)(H,47,55)(H,48,52)(H,57,58)(H4,41,42,44)(H2,49,50,59)
InChI Key GDVYIWRRGZQQKO-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C40H63N11O8
Molecular Weight 826.00 g/mol
Exact Mass 825.48610801 g/mol
Topological Polar Surface Area (TPSA) 295.00 Ų
XlogP 1.90
Atomic LogP (AlogP) 0.58
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 5-(diaminomethylideneamino)-2-[[3-(1H-indol-3-ylmethyl)-7,12-dimethyl-6,9-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]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 + 0.8044 80.44%
Caco-2 - 0.8704 87.04%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Lysosomes 0.3659 36.59%
OATP2B1 inhibitior - 0.5736 57.36%
OATP1B1 inhibitior + 0.8463 84.63%
OATP1B3 inhibitior + 0.9366 93.66%
MATE1 inhibitior - 0.7200 72.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.9469 94.69%
P-glycoprotein inhibitior + 0.7499 74.99%
P-glycoprotein substrate + 0.8658 86.58%
CYP3A4 substrate + 0.7386 73.86%
CYP2C9 substrate - 0.6079 60.79%
CYP2D6 substrate - 0.8307 83.07%
CYP3A4 inhibition - 0.7850 78.50%
CYP2C9 inhibition - 0.7378 73.78%
CYP2C19 inhibition - 0.8060 80.60%
CYP2D6 inhibition - 0.9105 91.05%
CYP1A2 inhibition - 0.8562 85.62%
CYP2C8 inhibition + 0.6102 61.02%
CYP inhibitory promiscuity - 0.9680 96.80%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9100 91.00%
Carcinogenicity (trinary) Non-required 0.6462 64.62%
Eye corrosion - 0.9853 98.53%
Eye irritation - 0.9092 90.92%
Skin irritation - 0.7648 76.48%
Skin corrosion - 0.9250 92.50%
Ames mutagenesis - 0.7100 71.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4816 48.16%
Micronuclear + 0.8200 82.00%
Hepatotoxicity - 0.6389 63.89%
skin sensitisation - 0.8555 85.55%
Respiratory toxicity + 0.8556 85.56%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity - 0.7082 70.82%
Acute Oral Toxicity (c) III 0.5919 59.19%
Estrogen receptor binding + 0.8221 82.21%
Androgen receptor binding + 0.6045 60.45%
Thyroid receptor binding + 0.5901 59.01%
Glucocorticoid receptor binding - 0.5136 51.36%
Aromatase binding + 0.6578 65.78%
PPAR gamma + 0.7725 77.25%
Honey bee toxicity - 0.7852 78.52%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5900 59.00%
Fish aquatic toxicity + 0.9287 92.87%

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%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.44% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.12% 96.09%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 98.71% 88.42%
CHEMBL4040 P28482 MAP kinase ERK2 96.92% 83.82%
CHEMBL204 P00734 Thrombin 95.51% 96.01%
CHEMBL333 P08253 Matrix metalloproteinase-2 94.56% 96.31%
CHEMBL5103 Q969S8 Histone deacetylase 10 94.33% 90.08%
CHEMBL4644 P41968 Melanocortin receptor 3 93.64% 99.52%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 93.20% 98.33%
CHEMBL3359 P21462 Formyl peptide receptor 1 92.77% 93.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.39% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.35% 95.56%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 92.33% 97.64%
CHEMBL3155 P34969 Serotonin 7 (5-HT7) receptor 92.26% 90.71%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.21% 94.45%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 90.17% 96.47%
CHEMBL4227 P25090 Lipoxin A4 receptor 90.06% 100.00%
CHEMBL4608 P33032 Melanocortin receptor 5 89.81% 97.00%
CHEMBL3310 Q96DB2 Histone deacetylase 11 89.58% 88.56%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 87.89% 96.00%
CHEMBL4979 P13866 Sodium/glucose cotransporter 1 86.85% 98.24%
CHEMBL1949 P62937 Cyclophilin A 86.69% 98.57%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 86.43% 93.10%
CHEMBL4072 P07858 Cathepsin B 86.11% 93.67%
CHEMBL259 P32245 Melanocortin receptor 4 85.45% 95.38%
CHEMBL221 P23219 Cyclooxygenase-1 84.91% 90.17%
CHEMBL213 P08588 Beta-1 adrenergic receptor 84.68% 95.56%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 84.57% 92.88%
CHEMBL1937 Q92769 Histone deacetylase 2 84.49% 94.75%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 83.81% 91.81%
CHEMBL3384 Q16512 Protein kinase N1 83.81% 80.71%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 83.39% 83.10%
CHEMBL5028 O14672 ADAM10 83.21% 97.50%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.83% 90.71%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.65% 89.00%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 82.60% 93.03%
CHEMBL255 P29275 Adenosine A2b receptor 82.42% 98.59%
CHEMBL2535 P11166 Glucose transporter 82.27% 98.75%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.83% 99.23%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 81.83% 95.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.76% 95.89%
CHEMBL226 P30542 Adenosine A1 receptor 80.69% 95.93%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 80.11% 89.62%

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 162852247
LOTUS LTS0197320
wikiData Q105006986