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Deimino-antipain

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 b77f3121-7ccd-4b81-bcfc-27a55e50d7d2
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides
IUPAC Name (2S)-2-[[(2S)-5-(carbamoylamino)-1-[[(2S)-1-[[5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]carbamoylamino]-3-phenylpropanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C27H43N9O7/c1-16(2)21(23(39)33-18(15-37)10-6-12-31-25(28)29)36-22(38)19(11-7-13-32-26(30)42)34-27(43)35-20(24(40)41)14-17-8-4-3-5-9-17/h3-5,8-9,15-16,18-21H,6-7,10-14H2,1-2H3,(H,33,39)(H,36,38)(H,40,41)(H4,28,29,31)(H3,30,32,42)(H2,34,35,43)/t18?,19-,20-,21-/m0/s1
InChI Key BSQUDBCOAFMVDB-KTYMLHDXSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C27H43N9O7
Molecular Weight 605.70 g/mol
Exact Mass 605.32854474 g/mol
Topological Polar Surface Area (TPSA) 273.00 Ų
XlogP -1.30
Atomic LogP (AlogP) -1.32
H-Bond Acceptor 7
H-Bond Donor 9
Rotatable Bonds 19

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Deimino-antipain

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8021 80.21%
Caco-2 - 0.8898 88.98%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.7060 70.60%
OATP2B1 inhibitior - 0.5697 56.97%
OATP1B1 inhibitior + 0.8530 85.30%
OATP1B3 inhibitior + 0.9472 94.72%
MATE1 inhibitior - 0.7800 78.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.8361 83.61%
P-glycoprotein inhibitior + 0.7300 73.00%
P-glycoprotein substrate + 0.8835 88.35%
CYP3A4 substrate + 0.6267 62.67%
CYP2C9 substrate + 0.8149 81.49%
CYP2D6 substrate - 0.8490 84.90%
CYP3A4 inhibition - 0.7982 79.82%
CYP2C9 inhibition - 0.8503 85.03%
CYP2C19 inhibition - 0.7833 78.33%
CYP2D6 inhibition - 0.9303 93.03%
CYP1A2 inhibition - 0.9157 91.57%
CYP2C8 inhibition - 0.5931 59.31%
CYP inhibitory promiscuity - 0.9861 98.61%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7900 79.00%
Carcinogenicity (trinary) Non-required 0.6901 69.01%
Eye corrosion - 0.9901 99.01%
Eye irritation - 0.9409 94.09%
Skin irritation - 0.7848 78.48%
Skin corrosion - 0.9297 92.97%
Ames mutagenesis - 0.6400 64.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6112 61.12%
Micronuclear + 0.5800 58.00%
Hepatotoxicity - 0.5788 57.88%
skin sensitisation - 0.8654 86.54%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.8000 80.00%
Mitochondrial toxicity + 0.5500 55.00%
Nephrotoxicity + 0.5065 50.65%
Acute Oral Toxicity (c) III 0.6540 65.40%
Estrogen receptor binding + 0.7312 73.12%
Androgen receptor binding + 0.5900 59.00%
Thyroid receptor binding + 0.6266 62.66%
Glucocorticoid receptor binding + 0.6180 61.80%
Aromatase binding + 0.5831 58.31%
PPAR gamma + 0.7389 73.89%
Honey bee toxicity - 0.8713 87.13%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5700 57.00%
Fish aquatic toxicity - 0.5647 56.47%

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
CHEMBL4072 P07858 Cathepsin B 99.78% 93.67%
CHEMBL2581 P07339 Cathepsin D 99.67% 98.95%
CHEMBL3837 P07711 Cathepsin L 98.84% 96.61%
CHEMBL3492 P49721 Proteasome Macropain subunit 97.48% 90.24%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.35% 96.09%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 96.16% 98.33%
CHEMBL3060 Q9Y345 Glycine transporter 2 96.04% 99.17%
CHEMBL221 P23219 Cyclooxygenase-1 95.82% 90.17%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 94.72% 100.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 94.43% 93.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.30% 91.11%
CHEMBL3891 P07384 Calpain 1 93.36% 93.04%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.88% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.96% 94.45%
CHEMBL2514 O95665 Neurotensin receptor 2 91.58% 100.00%
CHEMBL1255126 O15151 Protein Mdm4 89.90% 90.20%
CHEMBL4227 P25090 Lipoxin A4 receptor 88.98% 100.00%
CHEMBL3401 O75469 Pregnane X receptor 88.68% 94.73%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 87.85% 93.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 87.33% 95.50%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 87.06% 95.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 86.52% 96.00%
CHEMBL5028 O14672 ADAM10 86.44% 97.50%
CHEMBL2535 P11166 Glucose transporter 84.69% 98.75%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 84.61% 97.23%
CHEMBL3902 P09211 Glutathione S-transferase Pi 81.93% 93.81%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.50% 86.33%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.46% 90.71%
CHEMBL2327 P21452 Neurokinin 2 receptor 80.76% 98.89%
CHEMBL5261 Q7L7X3 Serine/threonine-protein kinase TAO1 80.70% 89.33%
CHEMBL5701 Q9H2K8 Serine/threonine-protein kinase TAO3 80.30% 96.67%
CHEMBL4444 P04070 Vitamin K-dependent protein C 80.28% 93.89%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 80.16% 96.47%

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 139590155
LOTUS LTS0152631
wikiData Q104945381