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N-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[2-hydroxy-4-(4-hydroxyphenyl)butanoyl]amino]-3-methylpentanamide

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 473904f6-91b3-469b-8f28-fb6b4f40e598
Taxonomy Benzenoids > Phenols > 1-hydroxy-2-unsubstituted benzenoids
IUPAC Name N-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[2-hydroxy-4-(4-hydroxyphenyl)butanoyl]amino]-3-methylpentanamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C22H35N5O5/c1-3-14(2)19(21(32)26-16(13-28)5-4-12-25-22(23)24)27-20(31)18(30)11-8-15-6-9-17(29)10-7-15/h6-7,9-10,13-14,16,18-19,29-30H,3-5,8,11-12H2,1-2H3,(H,26,32)(H,27,31)(H4,23,24,25)
InChI Key NBAMZGXDVSQHTA-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C22H35N5O5
Molecular Weight 449.50 g/mol
Exact Mass 449.26381923 g/mol
Topological Polar Surface Area (TPSA) 180.00 Ų
XlogP 0.70
Atomic LogP (AlogP) -0.05
H-Bond Acceptor 6
H-Bond Donor 6
Rotatable Bonds 14

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of N-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[2-hydroxy-4-(4-hydroxyphenyl)butanoyl]amino]-3-methylpentanamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9159 91.59%
Caco-2 - 0.8522 85.22%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.7835 78.35%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8500 85.00%
OATP1B3 inhibitior + 0.9447 94.47%
MATE1 inhibitior - 0.7400 74.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior - 0.4849 48.49%
P-glycoprotein inhibitior + 0.6040 60.40%
P-glycoprotein substrate + 0.8697 86.97%
CYP3A4 substrate + 0.6073 60.73%
CYP2C9 substrate - 0.6062 60.62%
CYP2D6 substrate - 0.7802 78.02%
CYP3A4 inhibition - 0.9247 92.47%
CYP2C9 inhibition - 0.8505 85.05%
CYP2C19 inhibition - 0.7661 76.61%
CYP2D6 inhibition - 0.9008 90.08%
CYP1A2 inhibition - 0.8424 84.24%
CYP2C8 inhibition + 0.4858 48.58%
CYP inhibitory promiscuity - 0.9817 98.17%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.7511 75.11%
Carcinogenicity (trinary) Non-required 0.6743 67.43%
Eye corrosion - 0.9880 98.80%
Eye irritation - 0.9784 97.84%
Skin irritation - 0.7834 78.34%
Skin corrosion - 0.9256 92.56%
Ames mutagenesis - 0.6800 68.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5274 52.74%
Micronuclear + 0.6200 62.00%
Hepatotoxicity - 0.5500 55.00%
skin sensitisation - 0.8519 85.19%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.6625 66.25%
Nephrotoxicity - 0.6318 63.18%
Acute Oral Toxicity (c) III 0.6931 69.31%
Estrogen receptor binding + 0.6902 69.02%
Androgen receptor binding + 0.6653 66.53%
Thyroid receptor binding + 0.5225 52.25%
Glucocorticoid receptor binding + 0.6094 60.94%
Aromatase binding - 0.5850 58.50%
PPAR gamma + 0.5676 56.76%
Honey bee toxicity - 0.8801 88.01%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.6900 69.00%
Fish aquatic toxicity - 0.6127 61.27%

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 99.09% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.23% 96.09%
CHEMBL3837 P07711 Cathepsin L 97.46% 96.61%
CHEMBL4072 P07858 Cathepsin B 96.82% 93.67%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.60% 91.11%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.28% 99.17%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 94.64% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.58% 94.45%
CHEMBL2514 O95665 Neurotensin receptor 2 94.06% 100.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 93.30% 90.71%
CHEMBL3359 P21462 Formyl peptide receptor 1 90.75% 93.56%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.63% 95.56%
CHEMBL2535 P11166 Glucose transporter 89.45% 98.75%
CHEMBL4461 Q9NTG7 NAD-dependent deacetylase sirtuin 3 88.34% 94.36%
CHEMBL5939 Q9NZ08 Endoplasmic reticulum aminopeptidase 1 87.82% 100.00%
CHEMBL4208 P20618 Proteasome component C5 87.46% 90.00%
CHEMBL3492 P49721 Proteasome Macropain subunit 86.95% 90.24%
CHEMBL268 P43235 Cathepsin K 86.36% 96.85%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 85.53% 97.23%
CHEMBL3437 Q16853 Amine oxidase, copper containing 85.43% 94.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.88% 95.89%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 84.79% 97.29%
CHEMBL3401 O75469 Pregnane X receptor 84.64% 94.73%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 84.15% 96.37%
CHEMBL5261 Q7L7X3 Serine/threonine-protein kinase TAO1 82.83% 89.33%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 82.20% 92.86%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 81.95% 96.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 80.45% 95.50%

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 163150176
LOTUS LTS0056492
wikiData Q105176677