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Norophthalamic 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 9af8188a-4670-4fc5-ba72-fadd979d0825
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name (2S)-2-amino-5-[[(2S)-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
SMILES (Canonical) CC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N
SMILES (Isomeric) C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N
InChI InChI=1S/C10H17N3O6/c1-5(9(17)12-4-8(15)16)13-7(14)3-2-6(11)10(18)19/h5-6H,2-4,11H2,1H3,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1
InChI Key RPVCUZZJCXVVDW-WDSKDSINSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C10H17N3O6
Molecular Weight 275.26 g/mol
Exact Mass 275.11173527 g/mol
Topological Polar Surface Area (TPSA) 159.00 Ų
XlogP -4.40
Atomic LogP (AlogP) -2.12
H-Bond Acceptor 5
H-Bond Donor 5
Rotatable Bonds 8

Synonyms

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Norophthalmic acid
16305-88-7
(2S)-2-amino-5-[[(2S)-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CHEBI:143251
DTXSID40167505
(2S)-2-amino-4-{[(1S)-1-[(carboxymethyl)carbamoyl]ethyl]carbamoyl}butanoic acid
(2S)-2-amino-4-(((1S)-1-((carboxymethyl)carbamoyl)ethyl)carbamoyl)butanoic acid
(2S)-2-amino-5-(((2S)-1-(carboxymethylamino)-1-oxopropan-2-yl)amino)-5-oxopentanoic acid
RefChem:166662
DTXCID9089996
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Norophthalamic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.6420 64.20%
Caco-2 - 0.9194 91.94%
Blood Brain Barrier + 0.8750 87.50%
Human oral bioavailability + 0.6143 61.43%
Subcellular localzation Mitochondria 0.5957 59.57%
OATP2B1 inhibitior - 0.8557 85.57%
OATP1B1 inhibitior + 0.9404 94.04%
OATP1B3 inhibitior + 0.9540 95.40%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 1.0000 100.00%
BSEP inhibitior - 0.9678 96.78%
P-glycoprotein inhibitior - 0.9635 96.35%
P-glycoprotein substrate - 0.7720 77.20%
CYP3A4 substrate - 0.6120 61.20%
CYP2C9 substrate - 0.6276 62.76%
CYP2D6 substrate - 0.8124 81.24%
CYP3A4 inhibition - 0.9205 92.05%
CYP2C9 inhibition - 0.9556 95.56%
CYP2C19 inhibition - 0.9541 95.41%
CYP2D6 inhibition - 0.9744 97.44%
CYP1A2 inhibition - 0.9547 95.47%
CYP2C8 inhibition - 0.9842 98.42%
CYP inhibitory promiscuity - 0.9941 99.41%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8600 86.00%
Carcinogenicity (trinary) Non-required 0.6954 69.54%
Eye corrosion - 0.9852 98.52%
Eye irritation - 0.9789 97.89%
Skin irritation - 0.8755 87.55%
Skin corrosion - 0.9019 90.19%
Ames mutagenesis - 0.7900 79.00%
Human Ether-a-go-go-Related Gene inhibition - 0.7838 78.38%
Micronuclear - 0.5600 56.00%
Hepatotoxicity + 0.5899 58.99%
skin sensitisation - 0.9481 94.81%
Respiratory toxicity + 0.5333 53.33%
Reproductive toxicity - 0.5034 50.34%
Mitochondrial toxicity - 0.6500 65.00%
Nephrotoxicity - 0.8783 87.83%
Acute Oral Toxicity (c) IV 0.5091 50.91%
Estrogen receptor binding - 0.6282 62.82%
Androgen receptor binding - 0.8481 84.81%
Thyroid receptor binding - 0.6815 68.15%
Glucocorticoid receptor binding - 0.5811 58.11%
Aromatase binding - 0.8783 87.83%
PPAR gamma - 0.6300 63.00%
Honey bee toxicity - 0.9722 97.22%
Biodegradation - 0.6500 65.00%
Crustacea aquatic toxicity - 0.8600 86.00%
Fish aquatic toxicity - 0.9442 94.42%

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
CHEMBL4040 P28482 MAP kinase ERK2 99.80% 83.82%
CHEMBL2581 P07339 Cathepsin D 98.96% 98.95%
CHEMBL236 P41143 Delta opioid receptor 98.46% 99.35%
CHEMBL230 P35354 Cyclooxygenase-2 97.46% 89.63%
CHEMBL221 P23219 Cyclooxygenase-1 97.03% 90.17%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.37% 99.17%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 92.16% 92.29%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.82% 96.09%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 91.73% 100.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 88.04% 96.47%
CHEMBL1255126 O15151 Protein Mdm4 87.67% 90.20%
CHEMBL3359 P21462 Formyl peptide receptor 1 87.17% 93.56%
CHEMBL3308 P55212 Caspase-6 86.54% 97.56%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 84.33% 93.10%
CHEMBL2514 O95665 Neurotensin receptor 2 84.08% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.94% 94.45%
CHEMBL5701 Q9H2K8 Serine/threonine-protein kinase TAO3 83.75% 96.67%
CHEMBL2413 P32246 C-C chemokine receptor type 1 83.56% 89.50%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 82.84% 95.71%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 82.61% 97.21%
CHEMBL5261 Q7L7X3 Serine/threonine-protein kinase TAO1 82.40% 89.33%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 81.50% 91.11%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.26% 90.71%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 80.74% 97.29%
CHEMBL340 P08684 Cytochrome P450 3A4 80.71% 91.19%
CHEMBL233 P35372 Mu opioid receptor 80.60% 97.93%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 80.27% 96.95%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.20% 94.33%

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 5489007
LOTUS LTS0093114
wikiData Q76309657