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(2S)-2-amino-N-[(10S,13S,20R,21R)-3,35-dichloro-18,21-dihydroxy-12-oxo-10-propan-2-yl-8,22,39-trioxa-4,11,34,38-tetrazanonacyclo[27.6.1.12,5.16,9.115,19.07,20.020,24.023,28.033,36]nonatriaconta-1(35),2,4,6,9(38),15(37),16,18,23(28),24,26,29(36),30,32-tetradecaen-13-yl]-3-methylbutanamide

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 8ae5887d-2acd-4d8e-974e-986fa5b167e1
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Dipeptides
IUPAC Name (2S)-2-amino-N-[(10S,13S,20R,21R)-3,35-dichloro-18,21-dihydroxy-12-oxo-10-propan-2-yl-8,22,39-trioxa-4,11,34,38-tetrazanonacyclo[27.6.1.12,5.16,9.115,19.07,20.020,24.023,28.033,36]nonatriaconta-1(35),2,4,6,9(38),15(37),16,18,23(28),24,26,29(36),30,32-tetradecaen-13-yl]-3-methylbutanamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C40H36Cl2N6O7/c1-15(2)27(43)36(51)45-23-14-17-11-12-24(49)21(13-17)40-20-9-5-8-19(30(20)54-39(40)52)18-7-6-10-22-25(18)26(33(41)44-22)31-34(42)48-38(53-31)29-32(40)55-37(47-29)28(16(3)4)46-35(23)50/h5-13,15-16,23,27-28,39,44,49,52H,14,43H2,1-4H3,(H,45,51)(H,46,50)/t23-,27-,28-,39+,40-/m0/s1
InChI Key OALVLUFFPXEHFO-MZTBZVRNSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C40H36Cl2N6O7
Molecular Weight 783.70 g/mol
Exact Mass 782.2022529 g/mol
Topological Polar Surface Area (TPSA) 202.00 Ų
XlogP 6.50
Atomic LogP (AlogP) 6.35
H-Bond Acceptor 10
H-Bond Donor 6
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2S)-2-amino-N-[(10S,13S,20R,21R)-3,35-dichloro-18,21-dihydroxy-12-oxo-10-propan-2-yl-8,22,39-trioxa-4,11,34,38-tetrazanonacyclo[27.6.1.12,5.16,9.115,19.07,20.020,24.023,28.033,36]nonatriaconta-1(35),2,4,6,9(38),15(37),16,18,23(28),24,26,29(36),30,32-tetradecaen-13-yl]-3-methylbutanamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9783 97.83%
Caco-2 - 0.8678 86.78%
Blood Brain Barrier - 0.8250 82.50%
Human oral bioavailability + 0.5143 51.43%
Subcellular localzation Lysosomes 0.3892 38.92%
OATP2B1 inhibitior + 0.7181 71.81%
OATP1B1 inhibitior + 0.8345 83.45%
OATP1B3 inhibitior + 0.9298 92.98%
MATE1 inhibitior - 0.7009 70.09%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9647 96.47%
P-glycoprotein inhibitior + 0.7427 74.27%
P-glycoprotein substrate + 0.8434 84.34%
CYP3A4 substrate + 0.7304 73.04%
CYP2C9 substrate - 0.8026 80.26%
CYP2D6 substrate - 0.8221 82.21%
CYP3A4 inhibition - 0.9305 93.05%
CYP2C9 inhibition - 0.7714 77.14%
CYP2C19 inhibition - 0.7116 71.16%
CYP2D6 inhibition - 0.8341 83.41%
CYP1A2 inhibition - 0.7611 76.11%
CYP2C8 inhibition + 0.8307 83.07%
CYP inhibitory promiscuity - 0.6612 66.12%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.7000 70.00%
Carcinogenicity (trinary) Danger 0.4497 44.97%
Eye corrosion - 0.9891 98.91%
Eye irritation - 0.9201 92.01%
Skin irritation - 0.7995 79.95%
Skin corrosion - 0.9402 94.02%
Ames mutagenesis + 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6521 65.21%
Micronuclear + 0.8300 83.00%
Hepatotoxicity + 0.5875 58.75%
skin sensitisation - 0.8593 85.93%
Respiratory toxicity + 0.9111 91.11%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.7375 73.75%
Nephrotoxicity - 0.6861 68.61%
Acute Oral Toxicity (c) III 0.5967 59.67%
Estrogen receptor binding + 0.7826 78.26%
Androgen receptor binding + 0.8033 80.33%
Thyroid receptor binding + 0.6473 64.73%
Glucocorticoid receptor binding + 0.6942 69.42%
Aromatase binding + 0.6521 65.21%
PPAR gamma + 0.7458 74.58%
Honey bee toxicity - 0.6957 69.57%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity + 0.5247 52.47%
Fish aquatic toxicity + 0.9449 94.49%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.67% 91.11%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 97.39% 92.29%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.01% 94.45%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 96.42% 85.11%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 95.83% 100.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.69% 96.09%
CHEMBL2581 P07339 Cathepsin D 95.64% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.55% 97.09%
CHEMBL1801 P00747 Plasminogen 94.67% 92.44%
CHEMBL2094135 Q96BI3 Gamma-secretase 93.50% 98.05%
CHEMBL213 P08588 Beta-1 adrenergic receptor 93.17% 95.56%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 92.74% 90.71%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 92.55% 99.15%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 92.48% 93.03%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 92.20% 96.21%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 92.00% 83.10%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 90.78% 94.00%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 89.60% 82.69%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.47% 99.23%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.44% 95.56%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 89.07% 96.95%
CHEMBL220 P22303 Acetylcholinesterase 88.95% 94.45%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 88.83% 92.62%
CHEMBL2535 P11166 Glucose transporter 88.53% 98.75%
CHEMBL3492 P49721 Proteasome Macropain subunit 88.53% 90.24%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 88.22% 96.67%
CHEMBL236 P41143 Delta opioid receptor 88.09% 99.35%
CHEMBL4208 P20618 Proteasome component C5 87.86% 90.00%
CHEMBL2850 P49840 Glycogen synthase kinase-3 alpha 87.04% 88.84%
CHEMBL4302 P08183 P-glycoprotein 1 86.07% 92.98%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 85.68% 96.39%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 85.51% 95.71%
CHEMBL4530 P00488 Coagulation factor XIII 85.45% 96.00%
CHEMBL1951 P21397 Monoamine oxidase A 84.80% 91.49%
CHEMBL284 P27487 Dipeptidyl peptidase IV 84.64% 95.69%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 83.69% 88.42%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.13% 89.00%
CHEMBL5028 O14672 ADAM10 82.80% 97.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.60% 95.89%
CHEMBL340 P08684 Cytochrome P450 3A4 82.44% 91.19%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 82.33% 96.77%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 81.88% 96.00%
CHEMBL255 P29275 Adenosine A2b receptor 81.86% 98.59%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.70% 100.00%
CHEMBL4073 P09237 Matrix metalloproteinase 7 81.58% 97.56%
CHEMBL1937 Q92769 Histone deacetylase 2 81.48% 94.75%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.42% 86.33%
CHEMBL226 P30542 Adenosine A1 receptor 81.37% 95.93%
CHEMBL259 P32245 Melanocortin receptor 4 80.92% 95.38%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 80.70% 85.00%
CHEMBL2413 P32246 C-C chemokine receptor type 1 80.39% 89.50%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 80.28% 95.50%

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 44576174
LOTUS LTS0269124
wikiData Q105188733