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Aladapcin

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 14d79ee5-ffd6-413d-a6ba-78c3a8ed1bc6
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name 2-[2-[(2,6,7-triamino-7-oxoheptanoyl)amino]propanoylamino]propanoic acid
SMILES (Canonical) CC(C(=O)NC(C)C(=O)O)NC(=O)C(CCCC(C(=O)N)N)N
SMILES (Isomeric) CC(C(=O)NC(C)C(=O)O)NC(=O)C(CCCC(C(=O)N)N)N
InChI InChI=1S/C13H25N5O5/c1-6(11(20)18-7(2)13(22)23)17-12(21)9(15)5-3-4-8(14)10(16)19/h6-9H,3-5,14-15H2,1-2H3,(H2,16,19)(H,17,21)(H,18,20)(H,22,23)
InChI Key JPUODCQOVNYKMH-UHFFFAOYSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C13H25N5O5
Molecular Weight 331.37 g/mol
Exact Mass 331.18556891 g/mol
Topological Polar Surface Area (TPSA) 191.00 Ų
XlogP -5.90
Atomic LogP (AlogP) -2.61
H-Bond Acceptor 6
H-Bond Donor 6
Rotatable Bonds 10

Synonyms

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114540-27-1
2-[2-[(2,6,7-triamino-7-oxoheptanoyl)amino]propanoylamino]propanoic acid
SCHEMBL4061749
DTXSID90921412
N-{2-[(2,6-Diamino-1,7-dihydroxy-7-iminoheptylidene)amino]-1-hydroxypropylidene}alanine

2D Structure

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2D Structure of Aladapcin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.4681 46.81%
Caco-2 - 0.9264 92.64%
Blood Brain Barrier + 0.8000 80.00%
Human oral bioavailability + 0.6714 67.14%
Subcellular localzation Mitochondria 0.6362 63.62%
OATP2B1 inhibitior - 0.8583 85.83%
OATP1B1 inhibitior + 0.9656 96.56%
OATP1B3 inhibitior + 0.9563 95.63%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9822 98.22%
BSEP inhibitior - 0.9543 95.43%
P-glycoprotein inhibitior - 0.8788 87.88%
P-glycoprotein substrate - 0.5807 58.07%
CYP3A4 substrate - 0.6072 60.72%
CYP2C9 substrate - 0.8043 80.43%
CYP2D6 substrate - 0.8228 82.28%
CYP3A4 inhibition - 0.9384 93.84%
CYP2C9 inhibition - 0.9654 96.54%
CYP2C19 inhibition - 0.9548 95.48%
CYP2D6 inhibition - 0.9723 97.23%
CYP1A2 inhibition - 0.9566 95.66%
CYP2C8 inhibition - 0.9858 98.58%
CYP inhibitory promiscuity - 0.9924 99.24%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8500 85.00%
Carcinogenicity (trinary) Non-required 0.7078 70.78%
Eye corrosion - 0.9859 98.59%
Eye irritation - 0.9924 99.24%
Skin irritation - 0.8583 85.83%
Skin corrosion - 0.8143 81.43%
Ames mutagenesis - 0.7600 76.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6586 65.86%
Micronuclear + 0.5100 51.00%
Hepatotoxicity - 0.5591 55.91%
skin sensitisation - 0.9507 95.07%
Respiratory toxicity + 0.5111 51.11%
Reproductive toxicity + 0.5424 54.24%
Mitochondrial toxicity + 0.6750 67.50%
Nephrotoxicity - 0.6808 68.08%
Acute Oral Toxicity (c) III 0.5122 51.22%
Estrogen receptor binding - 0.6792 67.92%
Androgen receptor binding - 0.5603 56.03%
Thyroid receptor binding + 0.5207 52.07%
Glucocorticoid receptor binding + 0.6820 68.20%
Aromatase binding - 0.5804 58.04%
PPAR gamma - 0.5606 56.06%
Honey bee toxicity - 0.9679 96.79%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.8900 89.00%
Fish aquatic toxicity - 0.8125 81.25%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.77% 96.09%
CHEMBL2581 P07339 Cathepsin D 95.16% 98.95%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 94.24% 100.00%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 93.34% 92.29%
CHEMBL3359 P21462 Formyl peptide receptor 1 93.27% 93.56%
CHEMBL236 P41143 Delta opioid receptor 92.69% 99.35%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 90.38% 97.23%
CHEMBL2514 O95665 Neurotensin receptor 2 89.81% 100.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 89.79% 96.47%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 89.61% 96.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 88.21% 99.17%
CHEMBL3308 P55212 Caspase-6 88.08% 97.56%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 87.39% 97.21%
CHEMBL221 P23219 Cyclooxygenase-1 87.00% 90.17%
CHEMBL4040 P28482 MAP kinase ERK2 86.82% 83.82%
CHEMBL4394 Q9NYA1 Sphingosine kinase 1 85.93% 96.03%
CHEMBL233 P35372 Mu opioid receptor 85.80% 97.93%
CHEMBL230 P35354 Cyclooxygenase-2 84.70% 89.63%
CHEMBL1255126 O15151 Protein Mdm4 83.15% 90.20%
CHEMBL2413 P32246 C-C chemokine receptor type 1 82.74% 89.50%
CHEMBL340 P08684 Cytochrome P450 3A4 82.09% 91.19%
CHEMBL2094135 Q96BI3 Gamma-secretase 82.00% 98.05%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.94% 94.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.89% 94.45%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.74% 93.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 81.54% 96.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.30% 90.71%
CHEMBL1907588 P02708 Acetylcholine receptor; alpha1/beta1/delta/gamma 81.13% 98.33%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.13% 100.00%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 80.78% 97.29%

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 3086557
LOTUS LTS0222069
wikiData Q82894262