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(3S,4S)-N-[(9R,13S)-9-[(2S,3S)-2-[[(2R)-3-formamido-2-hydroxypropanoyl]amino]-3-methylpentanoyl]-6-(methoxymethyl)-8,12-dioxo-4-thia-7,11,17,23-tetrazatetracyclo[13.6.1.12,5.018,22]tricosa-1(22),2,5(23),15,18,20-hexaen-13-yl]-4-methyl-2-oxo-3-[[(2S)-2-(prop-2-enoylamino)propanoyl]amino]hexanamide

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 3804bbaf-8308-4e67-92d0-12d038992a8a
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > Indoles > 3-alkylindoles
IUPAC Name (3S,4S)-N-[(9R,13S)-9-[(2S,3S)-2-[[(2R)-3-formamido-2-hydroxypropanoyl]amino]-3-methylpentanoyl]-6-(methoxymethyl)-8,12-dioxo-4-thia-7,11,17,23-tetrazatetracyclo[13.6.1.12,5.018,22]tricosa-1(22),2,5(23),15,18,20-hexaen-13-yl]-4-methyl-2-oxo-3-[[(2S)-2-(prop-2-enoylamino)propanoyl]amino]hexanamide
SMILES (Canonical) CCC(C)C(C(=O)C1CNC(=O)C(CC2=CNC3=CC=CC(=C23)C4=CSC(=N4)C(NC1=O)COC)NC(=O)C(=O)C(C(C)CC)NC(=O)C(C)NC(=O)C=C)NC(=O)C(CNC=O)O
SMILES (Isomeric) CC[C@H](C)[C@@H](C(=O)[C@H]1CNC(=O)[C@H](CC2=CNC3=CC=CC(=C23)C4=CSC(=N4)C(NC1=O)COC)NC(=O)C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](C)NC(=O)C=C)NC(=O)[C@@H](CNC=O)O
InChI InChI=1S/C43H57N9O11S/c1-8-21(4)34(52-41(61)31(54)17-44-20-53)36(56)26-16-46-40(60)28(48-42(62)37(57)35(22(5)9-2)51-38(58)23(6)47-32(55)10-3)14-24-15-45-27-13-11-12-25(33(24)27)30-19-64-43(50-30)29(18-63-7)49-39(26)59/h10-13,15,19-23,26,28-29,31,34-35,45,54H,3,8-9,14,16-18H2,1-2,4-7H3,(H,44,53)(H,46,60)(H,47,55)(H,48,62)(H,49,59)(H,51,58)(H,52,61)/t21-,22-,23-,26+,28-,29?,31+,34-,35-/m0/s1
InChI Key GBSQISJATLLRQP-HMEFJRSDSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C43H57N9O11S
Molecular Weight 908.00 g/mol
Exact Mass 907.38982484 g/mol
Topological Polar Surface Area (TPSA) 324.00 Ų
XlogP 1.50
Atomic LogP (AlogP) -0.13
H-Bond Acceptor 13
H-Bond Donor 9
Rotatable Bonds 20

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (3S,4S)-N-[(9R,13S)-9-[(2S,3S)-2-[[(2R)-3-formamido-2-hydroxypropanoyl]amino]-3-methylpentanoyl]-6-(methoxymethyl)-8,12-dioxo-4-thia-7,11,17,23-tetrazatetracyclo[13.6.1.12,5.018,22]tricosa-1(22),2,5(23),15,18,20-hexaen-13-yl]-4-methyl-2-oxo-3-[[(2S)-2-(prop-2-enoylamino)propanoyl]amino]hexanamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8556 85.56%
Caco-2 - 0.8658 86.58%
Blood Brain Barrier - 0.8000 80.00%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.3224 32.24%
OATP2B1 inhibitior - 0.5721 57.21%
OATP1B1 inhibitior + 0.8224 82.24%
OATP1B3 inhibitior + 0.9306 93.06%
MATE1 inhibitior - 0.8520 85.20%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9805 98.05%
P-glycoprotein inhibitior + 0.7545 75.45%
P-glycoprotein substrate + 0.8496 84.96%
CYP3A4 substrate + 0.7443 74.43%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8336 83.36%
CYP3A4 inhibition - 0.8260 82.60%
CYP2C9 inhibition - 0.7686 76.86%
CYP2C19 inhibition - 0.7846 78.46%
CYP2D6 inhibition - 0.9024 90.24%
CYP1A2 inhibition - 0.7816 78.16%
CYP2C8 inhibition + 0.8264 82.64%
CYP inhibitory promiscuity - 0.8506 85.06%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.7900 79.00%
Carcinogenicity (trinary) Non-required 0.6072 60.72%
Eye corrosion - 0.9840 98.40%
Eye irritation - 0.9066 90.66%
Skin irritation - 0.7569 75.69%
Skin corrosion - 0.9232 92.32%
Ames mutagenesis - 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4018 40.18%
Micronuclear + 0.7900 79.00%
Hepatotoxicity - 0.5625 56.25%
skin sensitisation - 0.8413 84.13%
Respiratory toxicity + 0.8889 88.89%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity + 0.4616 46.16%
Acute Oral Toxicity (c) III 0.5804 58.04%
Estrogen receptor binding + 0.8301 83.01%
Androgen receptor binding + 0.7697 76.97%
Thyroid receptor binding + 0.6252 62.52%
Glucocorticoid receptor binding + 0.5977 59.77%
Aromatase binding + 0.6645 66.45%
PPAR gamma + 0.7701 77.01%
Honey bee toxicity - 0.6884 68.84%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.7780 77.80%

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 99.88% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.38% 96.09%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 98.76% 93.03%
CHEMBL213 P08588 Beta-1 adrenergic receptor 97.83% 95.56%
CHEMBL2094135 Q96BI3 Gamma-secretase 97.34% 98.05%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 96.80% 85.30%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.54% 91.11%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 95.82% 95.71%
CHEMBL255 P29275 Adenosine A2b receptor 95.80% 98.59%
CHEMBL4302 P08183 P-glycoprotein 1 93.99% 92.98%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 93.67% 99.23%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.22% 97.25%
CHEMBL226 P30542 Adenosine A1 receptor 92.62% 95.93%
CHEMBL4246 P42680 Tyrosine-protein kinase TEC 92.27% 82.05%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.18% 94.45%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 90.57% 89.34%
CHEMBL1951 P21397 Monoamine oxidase A 90.57% 91.49%
CHEMBL2535 P11166 Glucose transporter 90.22% 98.75%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 89.36% 96.90%
CHEMBL3055 P50613 Cyclin-dependent kinase 7 88.88% 81.88%
CHEMBL3524 P56524 Histone deacetylase 4 87.82% 92.97%
CHEMBL2243 O00519 Anandamide amidohydrolase 87.21% 97.53%
CHEMBL2996 Q05655 Protein kinase C delta 87.13% 97.79%
CHEMBL222 P23975 Norepinephrine transporter 87.01% 96.06%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.95% 99.17%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 86.65% 96.67%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 86.57% 97.64%
CHEMBL3401 O75469 Pregnane X receptor 85.11% 94.73%
CHEMBL3359 P21462 Formyl peptide receptor 1 84.83% 93.56%
CHEMBL4208 P20618 Proteasome component C5 84.50% 90.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 84.32% 96.00%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 84.15% 96.39%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 83.87% 85.14%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 83.37% 100.00%
CHEMBL5028 O14672 ADAM10 82.80% 97.50%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.64% 92.62%
CHEMBL1966 Q02127 Dihydroorotate dehydrogenase 82.64% 96.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.05% 89.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.43% 95.89%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 81.09% 83.10%
CHEMBL221 P23219 Cyclooxygenase-1 80.58% 90.17%
CHEMBL4070 P19784 Casein kinase II alpha (prime) 80.21% 91.67%

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 100984385
LOTUS LTS0206921
wikiData Q105006076