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2-[[5-(Diaminomethylideneamino)-2-[(2,3-dihydroxybenzoyl)amino]pentanoyl]amino]-5-[(2,3-dihydroxybenzoyl)oxy-formylamino]pentanoic 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 5008b620-85d1-45c7-a2a6-15cf6d5ebffb
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides
IUPAC Name 2-[[5-(diaminomethylideneamino)-2-[(2,3-dihydroxybenzoyl)amino]pentanoyl]amino]-5-[(2,3-dihydroxybenzoyl)oxy-formylamino]pentanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C26H32N6O11/c27-26(28)29-11-3-7-16(30-22(38)14-5-1-9-18(34)20(14)36)23(39)31-17(24(40)41)8-4-12-32(13-33)43-25(42)15-6-2-10-19(35)21(15)37/h1-2,5-6,9-10,13,16-17,34-37H,3-4,7-8,11-12H2,(H,30,38)(H,31,39)(H,40,41)(H4,27,28,29)
InChI Key JANBVBCLMZUUHR-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C26H32N6O11
Molecular Weight 604.60 g/mol
Exact Mass 604.21290586 g/mol
Topological Polar Surface Area (TPSA) 287.00 Ų
XlogP 1.00
Atomic LogP (AlogP) -0.76
H-Bond Acceptor 11
H-Bond Donor 9
Rotatable Bonds 16

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[[5-(Diaminomethylideneamino)-2-[(2,3-dihydroxybenzoyl)amino]pentanoyl]amino]-5-[(2,3-dihydroxybenzoyl)oxy-formylamino]pentanoic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5842 58.42%
Caco-2 - 0.9034 90.34%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.5143 51.43%
Subcellular localzation Mitochondria 0.7008 70.08%
OATP2B1 inhibitior - 0.7150 71.50%
OATP1B1 inhibitior + 0.8724 87.24%
OATP1B3 inhibitior + 0.9361 93.61%
MATE1 inhibitior - 0.6200 62.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.5877 58.77%
P-glycoprotein inhibitior + 0.7099 70.99%
P-glycoprotein substrate + 0.6988 69.88%
CYP3A4 substrate + 0.6576 65.76%
CYP2C9 substrate - 0.8149 81.49%
CYP2D6 substrate - 0.8539 85.39%
CYP3A4 inhibition - 0.7248 72.48%
CYP2C9 inhibition - 0.7831 78.31%
CYP2C19 inhibition - 0.7500 75.00%
CYP2D6 inhibition - 0.8770 87.70%
CYP1A2 inhibition - 0.7540 75.40%
CYP2C8 inhibition + 0.5211 52.11%
CYP inhibitory promiscuity - 0.9298 92.98%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.7000 70.00%
Carcinogenicity (trinary) Non-required 0.5611 56.11%
Eye corrosion - 0.9835 98.35%
Eye irritation - 0.9398 93.98%
Skin irritation - 0.7626 76.26%
Skin corrosion - 0.9257 92.57%
Ames mutagenesis - 0.5600 56.00%
Human Ether-a-go-go-Related Gene inhibition - 0.7044 70.44%
Micronuclear + 0.8800 88.00%
Hepatotoxicity - 0.5779 57.79%
skin sensitisation - 0.8432 84.32%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.7444 74.44%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity - 0.6255 62.55%
Acute Oral Toxicity (c) III 0.5966 59.66%
Estrogen receptor binding + 0.7032 70.32%
Androgen receptor binding + 0.7200 72.00%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.5750 57.50%
Aromatase binding + 0.5639 56.39%
PPAR gamma + 0.6676 66.76%
Honey bee toxicity - 0.8363 83.63%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.7600 76.00%
Fish aquatic toxicity + 0.7238 72.38%

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 97.70% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.50% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.39% 91.11%
CHEMBL3359 P21462 Formyl peptide receptor 1 97.12% 93.56%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.15% 95.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.14% 99.17%
CHEMBL221 P23219 Cyclooxygenase-1 94.88% 90.17%
CHEMBL3891 P07384 Calpain 1 91.68% 93.04%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 89.61% 96.00%
CHEMBL1255126 O15151 Protein Mdm4 88.93% 90.20%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 88.24% 100.00%
CHEMBL3401 O75469 Pregnane X receptor 86.27% 94.73%
CHEMBL5028 O14672 ADAM10 85.11% 97.50%
CHEMBL4578 Q14680 Maternal embryonic leucine zipper kinase 85.04% 81.58%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 84.84% 95.17%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 84.16% 95.50%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.01% 100.00%
CHEMBL4101 P17612 cAMP-dependent protein kinase alpha-catalytic subunit 83.50% 82.86%
CHEMBL340 P08684 Cytochrome P450 3A4 83.45% 91.19%
CHEMBL3714130 P46095 G-protein coupled receptor 6 81.85% 97.36%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 81.36% 83.10%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.70% 94.45%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 80.39% 93.10%
CHEMBL3308 P55212 Caspase-6 80.25% 97.56%
CHEMBL2535 P11166 Glucose transporter 80.24% 98.75%
CHEMBL3286 P00749 Urokinase-type plasminogen activator 80.01% 97.88%

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 72500914
LOTUS LTS0232154
wikiData Q104169327