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3-[2-(diaminomethylideneamino)ethyl]-4-[3-(diaminomethylideneamino)propyl]-2,4-dihydroxy-N,1-bis[1-[2-(4-hydroxyphenyl)ethenylamino]-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide

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 6f5a2f36-f408-42d4-b465-2a1286c45a5c
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides
IUPAC Name 3-[2-(diaminomethylideneamino)ethyl]-4-[3-(diaminomethylideneamino)propyl]-2,4-dihydroxy-N,1-bis[1-[2-(4-hydroxyphenyl)ethenylamino]-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C34H46N10O8/c1-20(27(47)39-17-12-22-4-8-24(45)9-5-22)43-29(49)34(52)26(14-19-42-32(37)38)33(51,15-3-16-41-31(35)36)30(50)44(34)21(2)28(48)40-18-13-23-6-10-25(46)11-7-23/h4-13,17-18,20-21,26,45-46,51-52H,3,14-16,19H2,1-2H3,(H,39,47)(H,40,48)(H,43,49)(H4,35,36,41)(H4,37,38,42)
InChI Key HCBLDZZFUFWBIT-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C34H46N10O8
Molecular Weight 722.80 g/mol
Exact Mass 722.35000846 g/mol
Topological Polar Surface Area (TPSA) 317.00 Ų
XlogP -1.70
Atomic LogP (AlogP) -1.54
H-Bond Acceptor 10
H-Bond Donor 11
Rotatable Bonds 16

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3-[2-(diaminomethylideneamino)ethyl]-4-[3-(diaminomethylideneamino)propyl]-2,4-dihydroxy-N,1-bis[1-[2-(4-hydroxyphenyl)ethenylamino]-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7222 72.22%
Caco-2 - 0.8656 86.56%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.7238 72.38%
OATP2B1 inhibitior + 0.5710 57.10%
OATP1B1 inhibitior + 0.8791 87.91%
OATP1B3 inhibitior + 0.9365 93.65%
MATE1 inhibitior - 0.7800 78.00%
OCT2 inhibitior - 0.6250 62.50%
BSEP inhibitior + 0.7664 76.64%
P-glycoprotein inhibitior + 0.7491 74.91%
P-glycoprotein substrate + 0.7620 76.20%
CYP3A4 substrate + 0.6636 66.36%
CYP2C9 substrate - 0.8032 80.32%
CYP2D6 substrate - 0.8431 84.31%
CYP3A4 inhibition - 0.8373 83.73%
CYP2C9 inhibition - 0.8626 86.26%
CYP2C19 inhibition - 0.7996 79.96%
CYP2D6 inhibition - 0.9002 90.02%
CYP1A2 inhibition - 0.8859 88.59%
CYP2C8 inhibition + 0.5403 54.03%
CYP inhibitory promiscuity - 0.9672 96.72%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8600 86.00%
Carcinogenicity (trinary) Non-required 0.5693 56.93%
Eye corrosion - 0.9864 98.64%
Eye irritation - 0.9145 91.45%
Skin irritation - 0.7597 75.97%
Skin corrosion - 0.9232 92.32%
Ames mutagenesis - 0.5000 50.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3725 37.25%
Micronuclear + 0.8800 88.00%
Hepatotoxicity - 0.6037 60.37%
skin sensitisation - 0.8409 84.09%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity + 0.4841 48.41%
Acute Oral Toxicity (c) III 0.6232 62.32%
Estrogen receptor binding + 0.7612 76.12%
Androgen receptor binding + 0.7602 76.02%
Thyroid receptor binding + 0.6272 62.72%
Glucocorticoid receptor binding + 0.6708 67.08%
Aromatase binding + 0.6100 61.00%
PPAR gamma + 0.7212 72.12%
Honey bee toxicity - 0.8114 81.14%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6800 68.00%
Fish aquatic toxicity + 0.8330 83.30%

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 99.07% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.86% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.30% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.49% 94.45%
CHEMBL4040 P28482 MAP kinase ERK2 93.60% 83.82%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 92.88% 90.71%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 89.33% 96.00%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 89.18% 85.00%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 88.65% 85.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.49% 95.56%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 88.43% 92.88%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.61% 99.17%
CHEMBL3359 P21462 Formyl peptide receptor 1 86.28% 93.56%
CHEMBL2514 O95665 Neurotensin receptor 2 85.41% 100.00%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 84.99% 100.00%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 84.69% 83.10%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.93% 95.89%
CHEMBL3038469 P24941 CDK2/Cyclin A 82.66% 91.38%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.05% 89.00%
CHEMBL2535 P11166 Glucose transporter 81.67% 98.75%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.34% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.18% 97.09%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 80.10% 89.67%

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 74052455
LOTUS LTS0243019
wikiData Q105025588