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2-[12-[3-(diaminomethylideneamino)propyl]-2-(hydroxymethyl)-21-(1H-imidazol-5-ylmethyl)-9,24-bis(2-methylpropyl)-4,11,14,20,23,26,29,32,35-nonaoxo-7,38-dithia-3,10,13,19,22,25,28,31,34,39,40-undecazatetracyclo[34.2.1.15,8.015,19]tetraconta-1(39),5,8(40),36-tetraen-30-yl]acetic 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 a847dec5-80f4-4496-b6bb-442fe7d3e9f6
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name 2-[12-[3-(diaminomethylideneamino)propyl]-2-(hydroxymethyl)-21-(1H-imidazol-5-ylmethyl)-9,24-bis(2-methylpropyl)-4,11,14,20,23,26,29,32,35-nonaoxo-7,38-dithia-3,10,13,19,22,25,28,31,34,39,40-undecazatetracyclo[34.2.1.15,8.015,19]tetraconta-1(39),5,8(40),36-tetraen-30-yl]acetic acid
SMILES (Canonical) CC(C)CC1C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)NC(C3=NC(=CS3)C(=O)NC(C4=NC(=CS4)C(=O)NCC(=O)NC(C(=O)NCC(=O)N1)CC(=O)O)CO)CC(C)C)CCCN=C(N)N)CC5=CN=CN5
SMILES (Isomeric) CC(C)CC1C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)NC(C3=NC(=CS3)C(=O)NC(C4=NC(=CS4)C(=O)NCC(=O)NC(C(=O)NCC(=O)N1)CC(=O)O)CO)CC(C)C)CCCN=C(N)N)CC5=CN=CN5
InChI InChI=1S/C46H66N16O12S2/c1-22(2)11-26-40(71)58-29(13-24-15-49-21-53-24)45(74)62-10-6-8-33(62)42(73)56-25(7-5-9-50-46(47)48)39(70)57-28(12-23(3)4)43-61-32(20-75-43)41(72)59-30(18-63)44-60-31(19-76-44)38(69)52-17-35(65)55-27(14-36(66)67)37(68)51-16-34(64)54-26/h15,19-23,25-30,33,63H,5-14,16-18H2,1-4H3,(H,49,53)(H,51,68)(H,52,69)(H,54,64)(H,55,65)(H,56,73)(H,57,70)(H,58,71)(H,59,72)(H,66,67)(H4,47,48,50)
InChI Key WLYAGLFEKFHTPS-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C46H66N16O12S2
Molecular Weight 1099.30 g/mol
Exact Mass 1098.44875395 g/mol
Topological Polar Surface Area (TPSA) 486.00 Ų
XlogP -1.80
Atomic LogP (AlogP) -2.40
H-Bond Acceptor 17
H-Bond Donor 13
Rotatable Bonds 13

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[12-[3-(diaminomethylideneamino)propyl]-2-(hydroxymethyl)-21-(1H-imidazol-5-ylmethyl)-9,24-bis(2-methylpropyl)-4,11,14,20,23,26,29,32,35-nonaoxo-7,38-dithia-3,10,13,19,22,25,28,31,34,39,40-undecazatetracyclo[34.2.1.15,8.015,19]tetraconta-1(39),5,8(40),36-tetraen-30-yl]acetic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5715 57.15%
Caco-2 - 0.8634 86.34%
Blood Brain Barrier - 0.8500 85.00%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Lysosomes 0.4779 47.79%
OATP2B1 inhibitior - 0.8556 85.56%
OATP1B1 inhibitior + 0.8315 83.15%
OATP1B3 inhibitior + 0.9408 94.08%
MATE1 inhibitior - 0.7600 76.00%
OCT2 inhibitior - 0.5500 55.00%
BSEP inhibitior + 0.9582 95.82%
P-glycoprotein inhibitior + 0.7443 74.43%
P-glycoprotein substrate + 0.8672 86.72%
CYP3A4 substrate + 0.7107 71.07%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8645 86.45%
CYP3A4 inhibition - 0.9614 96.14%
CYP2C9 inhibition - 0.8402 84.02%
CYP2C19 inhibition - 0.7834 78.34%
CYP2D6 inhibition - 0.9069 90.69%
CYP1A2 inhibition - 0.8013 80.13%
CYP2C8 inhibition + 0.7987 79.87%
CYP inhibitory promiscuity - 0.9727 97.27%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8400 84.00%
Carcinogenicity (trinary) Non-required 0.5651 56.51%
Eye corrosion - 0.9835 98.35%
Eye irritation - 0.8986 89.86%
Skin irritation - 0.7599 75.99%
Skin corrosion - 0.9207 92.07%
Ames mutagenesis - 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3976 39.76%
Micronuclear + 0.8200 82.00%
Hepatotoxicity - 0.6192 61.92%
skin sensitisation - 0.8281 82.81%
Respiratory toxicity + 0.9111 91.11%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity + 0.6103 61.03%
Acute Oral Toxicity (c) III 0.5533 55.33%
Estrogen receptor binding + 0.7331 73.31%
Androgen receptor binding + 0.6994 69.94%
Thyroid receptor binding + 0.5969 59.69%
Glucocorticoid receptor binding + 0.5524 55.24%
Aromatase binding + 0.6977 69.77%
PPAR gamma + 0.7240 72.40%
Honey bee toxicity - 0.7390 73.90%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.6800 68.00%
Fish aquatic toxicity + 0.8428 84.28%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.80% 96.09%
CHEMBL2581 P07339 Cathepsin D 99.09% 98.95%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 98.70% 93.03%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.25% 94.45%
CHEMBL2443 P49862 Kallikrein 7 96.17% 94.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 96.12% 93.00%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 95.92% 97.64%
CHEMBL4071 P08311 Cathepsin G 95.14% 94.64%
CHEMBL3524 P56524 Histone deacetylase 4 94.97% 92.97%
CHEMBL3384 Q16512 Protein kinase N1 94.63% 80.71%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.61% 85.14%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 94.04% 96.90%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 93.05% 90.71%
CHEMBL2243 O00519 Anandamide amidohydrolase 92.81% 97.53%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.72% 86.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.58% 99.23%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 91.44% 91.24%
CHEMBL1628481 P35414 Apelin receptor 88.82% 97.89%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 88.41% 95.00%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 88.25% 92.88%
CHEMBL3038469 P24941 CDK2/Cyclin A 87.78% 91.38%
CHEMBL213 P08588 Beta-1 adrenergic receptor 87.70% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.36% 95.89%
CHEMBL230 P35354 Cyclooxygenase-2 86.98% 89.63%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 86.83% 91.11%
CHEMBL5103 Q969S8 Histone deacetylase 10 86.79% 90.08%
CHEMBL217 P14416 Dopamine D2 receptor 86.72% 95.62%
CHEMBL4447 Q9Y337 Kallikrein 5 85.72% 87.50%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 85.65% 82.38%
CHEMBL3024 P53350 Serine/threonine-protein kinase PLK1 85.41% 97.43%
CHEMBL226 P30542 Adenosine A1 receptor 85.07% 95.93%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 84.49% 91.03%
CHEMBL4462 Q8IXJ6 NAD-dependent deacetylase sirtuin 2 84.41% 90.24%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 84.41% 95.50%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 83.84% 98.33%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 83.69% 89.34%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 82.64% 97.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.52% 95.56%
CHEMBL4506 Q96EB6 NAD-dependent deacetylase sirtuin 1 80.79% 88.33%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.77% 99.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.21% 97.09%

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 73838146
LOTUS LTS0112011
wikiData Q105023633