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[2-[[(2S)-1-[4-(diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-[1-[5-(diaminomethylideneamino)pentylamino]-1-oxodecan-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 c9074863-cadc-418b-a256-110b8e05ee04
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-oxodecan-3-yl]sulfamic acid
SMILES (Canonical) CCCCCCCC(CC(=O)NCCCCCN=C(N)N)N(CC(=O)NC(CC(C)C)C(=O)NCCCCN=C(N)N)S(=O)(=O)O
SMILES (Isomeric) CCCCCCCC(CC(=O)NCCCCCN=C(N)N)N(CC(=O)N[C@@H](CC(C)C)C(=O)NCCCCN=C(N)N)S(=O)(=O)O
InChI InChI=1S/C29H60N10O6S/c1-4-5-6-7-9-14-23(20-25(40)34-15-10-8-11-17-36-28(30)31)39(46(43,44)45)21-26(41)38-24(19-22(2)3)27(42)35-16-12-13-18-37-29(32)33/h22-24H,4-21H2,1-3H3,(H,34,40)(H,35,42)(H,38,41)(H4,30,31,36)(H4,32,33,37)(H,43,44,45)/t23?,24-/m0/s1
InChI Key SDOICZAARKNQBK-CGAIIQECSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C29H60N10O6S
Molecular Weight 676.90 g/mol
Exact Mass 676.44180085 g/mol
Topological Polar Surface Area (TPSA) 282.00 Ų
XlogP 0.90

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-oxodecan-3-yl]sulfamic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
No predicted properties yet!

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 10818276
LOTUS LTS0197983
wikiData Q105274795