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(2R)-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-2-[[2-(2,4-dihydroxyphenyl)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 56619a2d-bfd6-44f9-b831-75c544c3cb70
Taxonomy Benzenoids > Phenols > Benzenediols > Resorcinols
IUPAC Name (2R)-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-2-[[2-(2,4-dihydroxyphenyl)acetyl]amino]butanediamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C22H38N6O5/c23-7-3-10-25-8-1-2-9-26-11-4-12-27-22(33)18(15-20(24)31)28-21(32)13-16-5-6-17(29)14-19(16)30/h5-6,14,18,25-26,29-30H,1-4,7-13,15,23H2,(H2,24,31)(H,27,33)(H,28,32)/t18-/m1/s1
InChI Key TUMAXFFYTTVTBD-GOSISDBHSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C22H38N6O5
Molecular Weight 466.60 g/mol
Exact Mass 466.29036833 g/mol
Topological Polar Surface Area (TPSA) 192.00 Ų
XlogP -1.70
Atomic LogP (AlogP) -1.18
H-Bond Acceptor 8
H-Bond Donor 8
Rotatable Bonds 18

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2R)-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-2-[[2-(2,4-dihydroxyphenyl)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 + 0.8238 82.38%
Caco-2 - 0.9183 91.83%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.5399 53.99%
OATP2B1 inhibitior - 0.8570 85.70%
OATP1B1 inhibitior + 0.9080 90.80%
OATP1B3 inhibitior + 0.9424 94.24%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior - 0.5066 50.66%
P-glycoprotein inhibitior - 0.4589 45.89%
P-glycoprotein substrate + 0.7751 77.51%
CYP3A4 substrate + 0.5428 54.28%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.6619 66.19%
CYP3A4 inhibition - 0.9267 92.67%
CYP2C9 inhibition - 0.9579 95.79%
CYP2C19 inhibition - 0.8418 84.18%
CYP2D6 inhibition - 0.8723 87.23%
CYP1A2 inhibition - 0.7900 79.00%
CYP2C8 inhibition - 0.5806 58.06%
CYP inhibitory promiscuity - 0.9841 98.41%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8600 86.00%
Carcinogenicity (trinary) Non-required 0.7481 74.81%
Eye corrosion - 0.9877 98.77%
Eye irritation - 0.9538 95.38%
Skin irritation - 0.7757 77.57%
Skin corrosion - 0.9427 94.27%
Ames mutagenesis - 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6488 64.88%
Micronuclear + 0.7200 72.00%
Hepatotoxicity - 0.6250 62.50%
skin sensitisation - 0.8777 87.77%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.8929 89.29%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity - 0.8186 81.86%
Acute Oral Toxicity (c) III 0.7500 75.00%
Estrogen receptor binding - 0.5000 50.00%
Androgen receptor binding + 0.7202 72.02%
Thyroid receptor binding + 0.5243 52.43%
Glucocorticoid receptor binding - 0.5893 58.93%
Aromatase binding + 0.5444 54.44%
PPAR gamma + 0.5966 59.66%
Honey bee toxicity - 0.8897 88.97%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5700 57.00%
Fish aquatic toxicity - 0.7266 72.66%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.63% 91.11%
CHEMBL2581 P07339 Cathepsin D 99.36% 98.95%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 98.85% 97.23%
CHEMBL1255126 O15151 Protein Mdm4 96.18% 90.20%
CHEMBL3060 Q9Y345 Glycine transporter 2 96.16% 99.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.34% 96.09%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 92.34% 99.15%
CHEMBL4101 P17612 cAMP-dependent protein kinase alpha-catalytic subunit 90.98% 82.86%
CHEMBL4208 P20618 Proteasome component C5 90.80% 90.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.85% 95.56%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 89.84% 90.71%
CHEMBL3891 P07384 Calpain 1 89.78% 93.04%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 88.58% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.41% 94.45%
CHEMBL5261 Q7L7X3 Serine/threonine-protein kinase TAO1 86.82% 89.33%
CHEMBL4581 P52732 Kinesin-like protein 1 86.67% 93.18%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 86.57% 91.79%
CHEMBL2535 P11166 Glucose transporter 86.39% 98.75%
CHEMBL5701 Q9H2K8 Serine/threonine-protein kinase TAO3 85.86% 96.67%
CHEMBL2514 O95665 Neurotensin receptor 2 85.09% 100.00%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 83.77% 97.21%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 83.26% 96.95%
CHEMBL4973 P43004 Excitatory amino acid transporter 2 82.44% 98.75%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 82.40% 85.00%
CHEMBL2216739 Q92523 Carnitine O-palmitoyltransferase 1, muscle isoform 81.92% 88.33%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 81.42% 96.00%
CHEMBL3401 O75469 Pregnane X receptor 80.78% 94.73%

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 13873019
LOTUS LTS0196815
wikiData Q105264850