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[2-[[(2S)-1-[4-(diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-[1-[5-(diaminomethylideneamino)pentylamino]-1-oxoundecan-3-yl]sulfamic 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 27c8e5d9-1071-4e42-8564-b067239a5c4f
Taxonomy Organic acids and derivatives > Peptidomimetics > Peptoid-peptide hybrids
IUPAC Name [2-[[(2S)-1-[4-(diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-[1-[5-(diaminomethylideneamino)pentylamino]-1-oxoundecan-3-yl]sulfamic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C30H62N10O6S/c1-4-5-6-7-8-10-15-24(21-26(41)35-16-11-9-12-18-37-29(31)32)40(47(44,45)46)22-27(42)39-25(20-23(2)3)28(43)36-17-13-14-19-38-30(33)34/h23-25H,4-22H2,1-3H3,(H,35,41)(H,36,43)(H,39,42)(H4,31,32,37)(H4,33,34,38)(H,44,45,46)/t24?,25-/m0/s1
InChI Key YSAXACLDKBJDCG-BBMPLOMVSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H62N10O6S
Molecular Weight 690.90 g/mol
Exact Mass 690.45745091 g/mol
Topological Polar Surface Area (TPSA) 282.00 Ų
XlogP 1.40
Atomic LogP (AlogP) 0.86
H-Bond Acceptor 7
H-Bond Donor 8
Rotatable Bonds 28

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [2-[[(2S)-1-[4-(diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-[1-[5-(diaminomethylideneamino)pentylamino]-1-oxoundecan-3-yl]sulfamic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.4587 45.87%
Caco-2 - 0.8559 85.59%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.4737 47.37%
OATP2B1 inhibitior - 0.5680 56.80%
OATP1B1 inhibitior + 0.8972 89.72%
OATP1B3 inhibitior + 0.9393 93.93%
MATE1 inhibitior - 0.7200 72.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.8410 84.10%
P-glycoprotein inhibitior + 0.6952 69.52%
P-glycoprotein substrate + 0.8611 86.11%
CYP3A4 substrate + 0.6458 64.58%
CYP2C9 substrate + 0.5918 59.18%
CYP2D6 substrate - 0.8409 84.09%
CYP3A4 inhibition - 0.9436 94.36%
CYP2C9 inhibition - 0.7360 73.60%
CYP2C19 inhibition - 0.6928 69.28%
CYP2D6 inhibition - 0.8678 86.78%
CYP1A2 inhibition - 0.7946 79.46%
CYP2C8 inhibition - 0.6877 68.77%
CYP inhibitory promiscuity - 0.9819 98.19%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.5100 51.00%
Carcinogenicity (trinary) Non-required 0.6250 62.50%
Eye corrosion - 0.9729 97.29%
Eye irritation - 0.9077 90.77%
Skin irritation - 0.7584 75.84%
Skin corrosion - 0.9079 90.79%
Ames mutagenesis - 0.6037 60.37%
Human Ether-a-go-go-Related Gene inhibition - 0.7172 71.72%
Micronuclear + 0.8500 85.00%
Hepatotoxicity - 0.6165 61.65%
skin sensitisation - 0.8162 81.62%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity - 0.6111 61.11%
Mitochondrial toxicity + 0.7500 75.00%
Nephrotoxicity + 0.5358 53.58%
Acute Oral Toxicity (c) III 0.5415 54.15%
Estrogen receptor binding + 0.6862 68.62%
Androgen receptor binding + 0.6114 61.14%
Thyroid receptor binding + 0.5868 58.68%
Glucocorticoid receptor binding + 0.5758 57.58%
Aromatase binding + 0.6182 61.82%
PPAR gamma + 0.6250 62.50%
Honey bee toxicity - 0.8809 88.09%
Biodegradation - 0.6500 65.00%
Crustacea aquatic toxicity + 0.7226 72.26%
Fish aquatic toxicity + 0.9256 92.56%

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%
CHEMBL3359 P21462 Formyl peptide receptor 1 97.37% 93.56%
CHEMBL240 Q12809 HERG 97.17% 89.76%
CHEMBL2179 P04062 Beta-glucocerebrosidase 97.05% 85.31%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 96.95% 97.29%
CHEMBL3060 Q9Y345 Glycine transporter 2 96.71% 99.17%
CHEMBL4462 Q8IXJ6 NAD-dependent deacetylase sirtuin 2 96.62% 90.24%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 96.25% 91.81%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.96% 96.09%
CHEMBL261 P00915 Carbonic anhydrase I 95.35% 96.76%
CHEMBL2094135 Q96BI3 Gamma-secretase 94.72% 98.05%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 93.76% 90.71%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 93.29% 92.08%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 92.98% 100.00%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 92.80% 96.38%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 92.79% 96.00%
CHEMBL3837 P07711 Cathepsin L 92.49% 96.61%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 92.26% 97.21%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 90.93% 92.86%
CHEMBL1744525 P43490 Nicotinamide phosphoribosyltransferase 90.14% 96.25%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 90.12% 96.95%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 90.08% 92.29%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 89.61% 96.47%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 89.34% 97.23%
CHEMBL4227 P25090 Lipoxin A4 receptor 89.33% 100.00%
CHEMBL340 P08684 Cytochrome P450 3A4 89.09% 91.19%
CHEMBL4040 P28482 MAP kinase ERK2 88.96% 83.82%
CHEMBL2514 O95665 Neurotensin receptor 2 88.39% 100.00%
CHEMBL5701 Q9H2K8 Serine/threonine-protein kinase TAO3 87.94% 96.67%
CHEMBL230 P35354 Cyclooxygenase-2 87.93% 89.63%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 87.09% 83.10%
CHEMBL255 P29275 Adenosine A2b receptor 86.96% 98.59%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 86.94% 91.11%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 86.59% 96.90%
CHEMBL1795117 Q8TEK3 Histone-lysine N-methyltransferase, H3 lysine-79 specific 86.08% 93.56%
CHEMBL3018 Q9Y5Y6 Matriptase 85.87% 98.33%
CHEMBL205 P00918 Carbonic anhydrase II 85.47% 98.44%
CHEMBL221 P23219 Cyclooxygenase-1 84.38% 90.17%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 83.98% 96.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.45% 94.33%
CHEMBL3891 P07384 Calpain 1 83.43% 93.04%
CHEMBL3401 O75469 Pregnane X receptor 83.14% 94.73%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 82.92% 93.10%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 82.77% 100.00%
CHEMBL2664 P23526 Adenosylhomocysteinase 82.68% 86.67%
CHEMBL5261 Q7L7X3 Serine/threonine-protein kinase TAO1 82.59% 89.33%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 82.54% 95.17%
CHEMBL2885 P07451 Carbonic anhydrase III 82.40% 87.45%
CHEMBL299 P17252 Protein kinase C alpha 81.53% 98.03%
CHEMBL4588 P22894 Matrix metalloproteinase 8 80.92% 94.66%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 80.57% 95.71%
CHEMBL1255126 O15151 Protein Mdm4 80.19% 90.20%
CHEMBL274 P51681 C-C chemokine receptor type 5 80.15% 98.77%
CHEMBL4361 Q07820 Induced myeloid leukemia cell differentiation protein Mcl-1 80.05% 95.52%

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 10818414
LOTUS LTS0176473
wikiData Q105359494