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Ro 09-0198

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 35517f29-9f00-460c-bb3d-3fd1085e77e2
Taxonomy Organic acids and derivatives > Peptidomimetics > Hybrid peptides
IUPAC Name (1S,4S,13S,16S,19S,22S,25S,28R,31S,37S,40S,41S,44R,47S,50S,53S,56R,65S,70S)-44-amino-37-(2-amino-2-oxoethyl)-50-(3-amino-3-oxopropyl)-4,16,22-tribenzyl-47-(3-carbamimidamidopropyl)-31-[(S)-carboxy(hydroxy)methyl]-41,70-dimethyl-2,5,8,14,17,20,23,26,29,32,35,38,45,48,51,54,57,67-octadecaoxo-25-propan-2-yl-42,69,72-trithia-3,6,9,15,18,21,24,27,30,33,36,39,46,49,52,55,58,60,66-nonadecazapentacyclo[38.18.9.319,56.328,53.09,13]triheptacontane-65-carboxylic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C89H125N25O25S3/c1-43(2)66-84(133)109-59-41-140-40-58-79(128)108-60-42-142-45(4)68(86(135)105-55(75(124)110-66)34-48-22-12-7-13-23-48)111-76(125)54(33-47-20-10-6-11-21-47)104-82(131)61-26-17-31-114(61)65(118)38-98-72(121)53(32-46-18-8-5-9-19-46)103-78(127)57(106-80(60)129)36-95-29-15-14-24-52(87(136)137)102-85(134)67(112-77(126)56(35-63(92)116)99-64(117)37-97-83(132)69(113-81(59)130)70(119)88(138)139)44(3)141-39-49(90)71(120)100-50(25-16-30-96-89(93)94)73(122)101-51(74(123)107-58)27-28-62(91)115/h5-13,18-23,43-45,49-61,66-70,95,119H,14-17,24-42,90H2,1-4H3,(H2,91,115)(H2,92,116)(H,97,132)(H,98,121)(H,99,117)(H,100,120)(H,101,122)(H,102,134)(H,103,127)(H,104,131)(H,105,135)(H,106,129)(H,107,123)(H,108,128)(H,109,133)(H,110,124)(H,111,125)(H,112,126)(H,113,130)(H,136,137)(H,138,139)(H4,93,94,96)/t44-,45-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58+,59-,60-,61-,66-,67+,68+,69-,70-/m0/s1
InChI Key QJDWKBINWOWJNZ-XNGLKPBDSA-N
Popularity 23 references in papers

Physical and Chemical Properties

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Molecular Formula C89H125N25O25S3
Molecular Weight 2041.30 g/mol
Exact Mass 2039.8440581 g/mol
Topological Polar Surface Area (TPSA) 872.00 Ų
XlogP -9.40
Atomic LogP (AlogP) -10.08
H-Bond Acceptor 29
H-Bond Donor 27
Rotatable Bonds 19

Synonyms

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110655-58-8

2D Structure

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2D Structure of Ro 09-0198

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5110 51.10%
Caco-2 - 0.8605 86.05%
Blood Brain Barrier - 0.8250 82.50%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Lysosomes 0.4125 41.25%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8255 82.55%
OATP1B3 inhibitior + 0.9346 93.46%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 0.9691 96.91%
P-glycoprotein inhibitior + 0.7419 74.19%
P-glycoprotein substrate + 0.8858 88.58%
CYP3A4 substrate + 0.7467 74.67%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8115 81.15%
CYP3A4 inhibition - 0.9399 93.99%
CYP2C9 inhibition - 0.8420 84.20%
CYP2C19 inhibition - 0.7935 79.35%
CYP2D6 inhibition - 0.8861 88.61%
CYP1A2 inhibition - 0.8741 87.41%
CYP2C8 inhibition + 0.8231 82.31%
CYP inhibitory promiscuity - 0.9719 97.19%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9000 90.00%
Carcinogenicity (trinary) Non-required 0.5916 59.16%
Eye corrosion - 0.9851 98.51%
Eye irritation - 0.8953 89.53%
Skin irritation - 0.7593 75.93%
Skin corrosion - 0.9223 92.23%
Ames mutagenesis - 0.7000 70.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6981 69.81%
Micronuclear + 0.8500 85.00%
Hepatotoxicity - 0.6161 61.61%
skin sensitisation - 0.8332 83.32%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity - 0.9015 90.15%
Acute Oral Toxicity (c) III 0.5666 56.66%
Estrogen receptor binding - 0.4826 48.26%
Androgen receptor binding + 0.7450 74.50%
Thyroid receptor binding + 0.7602 76.02%
Glucocorticoid receptor binding + 0.8228 82.28%
Aromatase binding + 0.8084 80.84%
PPAR gamma + 0.7459 74.59%
Honey bee toxicity - 0.6507 65.07%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5700 57.00%
Fish aquatic toxicity + 0.8971 89.71%

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
CHEMBL4040 P28482 MAP kinase ERK2 99.94% 83.82%
CHEMBL2581 P07339 Cathepsin D 99.85% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.72% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 98.70% 90.17%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.50% 85.14%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 97.18% 93.00%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 97.10% 97.64%
CHEMBL228 P31645 Serotonin transporter 96.85% 95.51%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.53% 97.09%
CHEMBL4777 P25929 Neuropeptide Y receptor type 1 96.24% 96.67%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.71% 94.45%
CHEMBL4071 P08311 Cathepsin G 95.27% 94.64%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 95.18% 85.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.43% 91.11%
CHEMBL4462 Q8IXJ6 NAD-dependent deacetylase sirtuin 2 93.91% 90.24%
CHEMBL1628481 P35414 Apelin receptor 93.31% 97.89%
CHEMBL5608 Q16288 NT-3 growth factor receptor 92.80% 95.89%
CHEMBL220 P22303 Acetylcholinesterase 92.20% 94.45%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 91.86% 95.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 91.84% 96.47%
CHEMBL3384 Q16512 Protein kinase N1 91.75% 80.71%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 91.57% 97.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.36% 95.56%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 90.63% 90.71%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.78% 99.23%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 89.56% 93.03%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 89.27% 82.38%
CHEMBL2093869 P05106 Integrin alpha-IIb/beta-3 89.14% 95.42%
CHEMBL1075317 P61964 WD repeat-containing protein 5 88.93% 96.33%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 88.76% 97.33%
CHEMBL4979 P13866 Sodium/glucose cotransporter 1 88.69% 98.24%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 88.48% 95.50%
CHEMBL4461 Q9NTG7 NAD-dependent deacetylase sirtuin 3 87.44% 94.36%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 87.29% 95.83%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 85.32% 98.33%
CHEMBL2535 P11166 Glucose transporter 84.54% 98.75%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.45% 95.89%
CHEMBL4447 Q9Y337 Kallikrein 5 84.17% 87.50%
CHEMBL4208 P20618 Proteasome component C5 84.00% 90.00%
CHEMBL5103 Q969S8 Histone deacetylase 10 83.98% 90.08%
CHEMBL2514 O95665 Neurotensin receptor 2 83.95% 100.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 83.65% 96.90%
CHEMBL3524 P56524 Histone deacetylase 4 83.07% 92.97%
CHEMBL1902 P62942 FK506-binding protein 1A 82.79% 97.05%
CHEMBL4296 Q15858 Sodium channel protein type IX alpha subunit 82.77% 96.11%
CHEMBL4394 Q9NYA1 Sphingosine kinase 1 81.99% 96.03%
CHEMBL222 P23975 Norepinephrine transporter 81.90% 96.06%
CHEMBL5896 O75164 Lysine-specific demethylase 4A 81.31% 99.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 80.74% 97.25%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.41% 100.00%

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 133562644
LOTUS LTS0155296
wikiData Q104394114