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(2S)-N-[5-[3-(3-aminopropylamino)propanoylamino]pentyl]-2-[[2-(4-hydroxyphenyl)acetyl]amino]butanediamide

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 cb9e907a-d4fb-4f29-a389-e96c3dbc688d
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Asparagine and derivatives
IUPAC Name (2S)-N-[5-[3-(3-aminopropylamino)propanoylamino]pentyl]-2-[[2-(4-hydroxyphenyl)acetyl]amino]butanediamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C23H38N6O5/c24-10-4-11-26-14-9-21(32)27-12-2-1-3-13-28-23(34)19(16-20(25)31)29-22(33)15-17-5-7-18(30)8-6-17/h5-8,19,26,30H,1-4,9-16,24H2,(H2,25,31)(H,27,32)(H,28,34)(H,29,33)/t19-/m0/s1
InChI Key OLRVCVMMESGDCI-IBGZPJMESA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C23H38N6O5
Molecular Weight 478.60 g/mol
Exact Mass 478.29036833 g/mol
Topological Polar Surface Area (TPSA) 189.00 Ų
XlogP -1.70
Atomic LogP (AlogP) -0.97
H-Bond Acceptor 7
H-Bond Donor 7
Rotatable Bonds 18

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2S)-N-[5-[3-(3-aminopropylamino)propanoylamino]pentyl]-2-[[2-(4-hydroxyphenyl)acetyl]amino]butanediamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7592 75.92%
Caco-2 - 0.9144 91.44%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.8143 81.43%
Subcellular localzation Mitochondria 0.6276 62.76%
OATP2B1 inhibitior - 0.8533 85.33%
OATP1B1 inhibitior + 0.8890 88.90%
OATP1B3 inhibitior + 0.9459 94.59%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.6944 69.44%
P-glycoprotein inhibitior + 0.6502 65.02%
P-glycoprotein substrate + 0.7829 78.29%
CYP3A4 substrate + 0.5837 58.37%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.6619 66.19%
CYP3A4 inhibition - 0.9595 95.95%
CYP2C9 inhibition - 0.9510 95.10%
CYP2C19 inhibition - 0.8877 88.77%
CYP2D6 inhibition - 0.9033 90.33%
CYP1A2 inhibition - 0.9000 90.00%
CYP2C8 inhibition + 0.5386 53.86%
CYP inhibitory promiscuity - 0.9845 98.45%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.8500 85.00%
Carcinogenicity (trinary) Non-required 0.7338 73.38%
Eye corrosion - 0.9858 98.58%
Eye irritation - 0.9475 94.75%
Skin irritation - 0.7841 78.41%
Skin corrosion - 0.9456 94.56%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5388 53.88%
Micronuclear + 0.6900 69.00%
Hepatotoxicity - 0.6092 60.92%
skin sensitisation - 0.8966 89.66%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity + 0.7818 78.18%
Mitochondrial toxicity + 0.7375 73.75%
Nephrotoxicity - 0.8126 81.26%
Acute Oral Toxicity (c) III 0.7194 71.94%
Estrogen receptor binding + 0.5804 58.04%
Androgen receptor binding + 0.6390 63.90%
Thyroid receptor binding + 0.5387 53.87%
Glucocorticoid receptor binding - 0.4732 47.32%
Aromatase binding + 0.5915 59.15%
PPAR gamma + 0.5488 54.88%
Honey bee toxicity - 0.8555 85.55%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity + 0.5624 56.24%
Fish aquatic toxicity - 0.8211 82.11%

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 99.26% 98.95%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 98.80% 97.23%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.71% 91.11%
CHEMBL3060 Q9Y345 Glycine transporter 2 98.12% 99.17%
CHEMBL1255126 O15151 Protein Mdm4 96.22% 90.20%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.51% 96.09%
CHEMBL4101 P17612 cAMP-dependent protein kinase alpha-catalytic subunit 95.31% 82.86%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 95.19% 97.21%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.31% 94.45%
CHEMBL5261 Q7L7X3 Serine/threonine-protein kinase TAO1 93.12% 89.33%
CHEMBL5701 Q9H2K8 Serine/threonine-protein kinase TAO3 90.49% 96.67%
CHEMBL4208 P20618 Proteasome component C5 89.84% 90.00%
CHEMBL3891 P07384 Calpain 1 89.75% 93.04%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 89.67% 100.00%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 88.74% 85.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 88.45% 90.71%
CHEMBL2514 O95665 Neurotensin receptor 2 88.25% 100.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 87.92% 95.50%
CHEMBL2535 P11166 Glucose transporter 87.87% 98.75%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.36% 95.56%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 86.98% 93.10%
CHEMBL2216739 Q92523 Carnitine O-palmitoyltransferase 1, muscle isoform 86.43% 88.33%
CHEMBL4816 Q9Y243 Serine/threonine-protein kinase AKT3 84.82% 96.28%
CHEMBL4581 P52732 Kinesin-like protein 1 84.19% 93.18%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 83.79% 96.95%
CHEMBL3492 P49721 Proteasome Macropain subunit 82.31% 90.24%
CHEMBL221 P23219 Cyclooxygenase-1 81.89% 90.17%
CHEMBL4630 O14757 Serine/threonine-protein kinase Chk1 81.52% 97.03%
CHEMBL4777 P25929 Neuropeptide Y receptor type 1 81.40% 96.67%
CHEMBL4973 P43004 Excitatory amino acid transporter 2 80.73% 98.75%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.73% 95.89%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 80.56% 97.29%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 80.29% 83.10%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
There are no matching plants.

Cross-Links

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PubChem 11081310
LOTUS LTS0275554
wikiData Q105194107