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N-[1-[4-(diaminomethylideneamino)butylamino]-1-oxo-3-phenylpropan-2-yl]-2-[[2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-4-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 344295af-a393-41e4-b712-5925011bfbe9
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Dipeptides
IUPAC Name N-[1-[4-(diaminomethylideneamino)butylamino]-1-oxo-3-phenylpropan-2-yl]-2-[[2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C29H42N6O5/c1-19(2)16-23(35-28(40)25(37)18-21-10-12-22(36)13-11-21)27(39)34-24(17-20-8-4-3-5-9-20)26(38)32-14-6-7-15-33-29(30)31/h3-5,8-13,19,23-25,36-37H,6-7,14-18H2,1-2H3,(H,32,38)(H,34,39)(H,35,40)(H4,30,31,33)
InChI Key QSELNASSFIOFMX-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C29H42N6O5
Molecular Weight 554.70 g/mol
Exact Mass 554.32166846 g/mol
Topological Polar Surface Area (TPSA) 192.00 Ų
XlogP 2.10
Atomic LogP (AlogP) 0.72
H-Bond Acceptor 6
H-Bond Donor 7
Rotatable Bonds 16

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of N-[1-[4-(diaminomethylideneamino)butylamino]-1-oxo-3-phenylpropan-2-yl]-2-[[2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9097 90.97%
Caco-2 - 0.8681 86.81%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.8192 81.92%
OATP2B1 inhibitior - 0.5732 57.32%
OATP1B1 inhibitior + 0.8952 89.52%
OATP1B3 inhibitior + 0.9430 94.30%
MATE1 inhibitior - 0.7400 74.00%
OCT2 inhibitior - 0.6250 62.50%
BSEP inhibitior + 0.8721 87.21%
P-glycoprotein inhibitior + 0.7288 72.88%
P-glycoprotein substrate + 0.9119 91.19%
CYP3A4 substrate + 0.6130 61.30%
CYP2C9 substrate + 0.5748 57.48%
CYP2D6 substrate - 0.7694 76.94%
CYP3A4 inhibition - 0.7598 75.98%
CYP2C9 inhibition - 0.8137 81.37%
CYP2C19 inhibition - 0.7509 75.09%
CYP2D6 inhibition - 0.8675 86.75%
CYP1A2 inhibition - 0.8886 88.86%
CYP2C8 inhibition + 0.5000 50.00%
CYP inhibitory promiscuity - 0.9606 96.06%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8000 80.00%
Carcinogenicity (trinary) Non-required 0.6548 65.48%
Eye corrosion - 0.9886 98.86%
Eye irritation - 0.9556 95.56%
Skin irritation - 0.7718 77.18%
Skin corrosion - 0.9271 92.71%
Ames mutagenesis - 0.6200 62.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4509 45.09%
Micronuclear + 0.6100 61.00%
Hepatotoxicity - 0.6700 67.00%
skin sensitisation - 0.8681 86.81%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity + 0.6875 68.75%
Nephrotoxicity - 0.6522 65.22%
Acute Oral Toxicity (c) III 0.6976 69.76%
Estrogen receptor binding + 0.7266 72.66%
Androgen receptor binding + 0.7737 77.37%
Thyroid receptor binding + 0.5473 54.73%
Glucocorticoid receptor binding + 0.7202 72.02%
Aromatase binding + 0.5565 55.65%
PPAR gamma + 0.7170 71.70%
Honey bee toxicity - 0.8812 88.12%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.6900 69.00%
Fish aquatic toxicity + 0.8279 82.79%

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 99.93% 98.95%
CHEMBL3837 P07711 Cathepsin L 97.89% 96.61%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.70% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.19% 91.11%
CHEMBL1255126 O15151 Protein Mdm4 96.18% 90.20%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.36% 99.17%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 94.47% 97.23%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 94.03% 100.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 93.99% 93.56%
CHEMBL221 P23219 Cyclooxygenase-1 93.54% 90.17%
CHEMBL2514 O95665 Neurotensin receptor 2 91.52% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.05% 95.56%
CHEMBL4040 P28482 MAP kinase ERK2 90.89% 83.82%
CHEMBL5701 Q9H2K8 Serine/threonine-protein kinase TAO3 90.45% 96.67%
CHEMBL2535 P11166 Glucose transporter 90.39% 98.75%
CHEMBL4777 P25929 Neuropeptide Y receptor type 1 90.18% 96.67%
CHEMBL3891 P07384 Calpain 1 90.11% 93.04%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 89.27% 95.50%
CHEMBL4227 P25090 Lipoxin A4 receptor 89.07% 100.00%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 87.94% 92.29%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.19% 95.89%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.98% 90.71%
CHEMBL5261 Q7L7X3 Serine/threonine-protein kinase TAO1 86.66% 89.33%
CHEMBL2179 P04062 Beta-glucocerebrosidase 85.87% 85.31%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 85.58% 91.81%
CHEMBL4072 P07858 Cathepsin B 83.79% 93.67%
CHEMBL3902 P09211 Glutathione S-transferase Pi 82.87% 93.81%
CHEMBL3492 P49721 Proteasome Macropain subunit 82.26% 90.24%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 81.33% 83.10%
CHEMBL5939 Q9NZ08 Endoplasmic reticulum aminopeptidase 1 80.98% 100.00%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 80.42% 97.64%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 80.32% 97.29%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 76513881
LOTUS LTS0237007
wikiData Q104196146