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N-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2S)-2-(hexanoylamino)-3-(4-hydroxyphenyl)propanoyl]-4-methylpyrrolidine-2-carboxamide

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 98b056c9-c857-4111-b7fb-30e6435459fa
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > N-acyl-alpha amino acids and derivatives
IUPAC Name N-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2S)-2-(hexanoylamino)-3-(4-hydroxyphenyl)propanoyl]-4-methylpyrrolidine-2-carboxamide
SMILES (Canonical) CCCCCC(=O)NC(CC1=CC=C(C=C1)O)C(=O)N2CC(CC2C(=O)NC(CCCN=C(N)N)C=O)C
SMILES (Isomeric) CCCCCC(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N2CC(CC2C(=O)NC(CCCN=C(N)N)C=O)C
InChI InChI=1S/C27H42N6O5/c1-3-4-5-8-24(36)32-22(15-19-9-11-21(35)12-10-19)26(38)33-16-18(2)14-23(33)25(37)31-20(17-34)7-6-13-30-27(28)29/h9-12,17-18,20,22-23,35H,3-8,13-16H2,1-2H3,(H,31,37)(H,32,36)(H4,28,29,30)/t18?,20?,22-,23?/m0/s1
InChI Key ULFMNSXBTYDMFI-UGWHRVMUSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C27H42N6O5
Molecular Weight 530.70 g/mol
Exact Mass 530.32166846 g/mol
Topological Polar Surface Area (TPSA) 180.00 Ų
XlogP 1.70
Atomic LogP (AlogP) 0.97
H-Bond Acceptor 6
H-Bond Donor 5
Rotatable Bonds 15

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]-1-[(2S)-2-(hexanoylamino)-3-(4-hydroxyphenyl)propanoyl]-4-methylpyrrolidine-2-carboxamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9576 95.76%
Caco-2 - 0.8626 86.26%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.8286 82.86%
Subcellular localzation Mitochondria 0.5670 56.70%
OATP2B1 inhibitior - 0.5795 57.95%
OATP1B1 inhibitior + 0.8576 85.76%
OATP1B3 inhibitior + 0.9350 93.50%
MATE1 inhibitior - 0.6400 64.00%
OCT2 inhibitior - 0.5500 55.00%
BSEP inhibitior + 0.8637 86.37%
P-glycoprotein inhibitior + 0.7345 73.45%
P-glycoprotein substrate + 0.8678 86.78%
CYP3A4 substrate + 0.6774 67.74%
CYP2C9 substrate - 0.5918 59.18%
CYP2D6 substrate - 0.8024 80.24%
CYP3A4 inhibition - 0.8732 87.32%
CYP2C9 inhibition - 0.8297 82.97%
CYP2C19 inhibition - 0.7644 76.44%
CYP2D6 inhibition - 0.8986 89.86%
CYP1A2 inhibition - 0.8931 89.31%
CYP2C8 inhibition + 0.5828 58.28%
CYP inhibitory promiscuity - 0.9577 95.77%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.8600 86.00%
Carcinogenicity (trinary) Non-required 0.6276 62.76%
Eye corrosion - 0.9893 98.93%
Eye irritation - 0.9647 96.47%
Skin irritation - 0.7723 77.23%
Skin corrosion - 0.9189 91.89%
Ames mutagenesis - 0.7200 72.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4831 48.31%
Micronuclear + 0.8000 80.00%
Hepatotoxicity + 0.5198 51.98%
skin sensitisation - 0.8731 87.31%
Respiratory toxicity + 0.5889 58.89%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.7375 73.75%
Nephrotoxicity - 0.5835 58.35%
Acute Oral Toxicity (c) III 0.6617 66.17%
Estrogen receptor binding + 0.5795 57.95%
Androgen receptor binding + 0.6160 61.60%
Thyroid receptor binding + 0.5373 53.73%
Glucocorticoid receptor binding + 0.6337 63.37%
Aromatase binding + 0.5802 58.02%
PPAR gamma + 0.6102 61.02%
Honey bee toxicity - 0.8507 85.07%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.6610 66.10%
Fish aquatic toxicity + 0.8661 86.61%

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 99.65% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 98.98% 99.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.53% 96.09%
CHEMBL3837 P07711 Cathepsin L 98.11% 96.61%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 96.60% 90.71%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.04% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.04% 94.45%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 94.57% 91.81%
CHEMBL4072 P07858 Cathepsin B 93.98% 93.67%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 93.29% 93.10%
CHEMBL2514 O95665 Neurotensin receptor 2 93.20% 100.00%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 92.91% 82.69%
CHEMBL3891 P07384 Calpain 1 92.86% 93.04%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 92.41% 92.08%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.14% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.07% 97.09%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 90.99% 97.23%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 90.12% 95.89%
CHEMBL2535 P11166 Glucose transporter 89.71% 98.75%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 89.62% 97.21%
CHEMBL340 P08684 Cytochrome P450 3A4 89.18% 91.19%
CHEMBL2431 P31751 Serine/threonine-protein kinase AKT2 89.17% 98.33%
CHEMBL3492 P49721 Proteasome Macropain subunit 88.91% 90.24%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 87.93% 100.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 87.57% 100.00%
CHEMBL230 P35354 Cyclooxygenase-2 86.64% 89.63%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.39% 86.33%
CHEMBL3359 P21462 Formyl peptide receptor 1 86.30% 93.56%
CHEMBL1255126 O15151 Protein Mdm4 85.88% 90.20%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 85.67% 98.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.21% 95.89%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 85.15% 96.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.09% 100.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 84.35% 93.00%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 83.86% 97.64%
CHEMBL4208 P20618 Proteasome component C5 83.17% 90.00%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 82.64% 92.86%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 82.43% 95.00%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 82.24% 97.29%
CHEMBL259 P32245 Melanocortin receptor 4 81.93% 95.38%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 81.34% 96.95%
CHEMBL4644 P41968 Melanocortin receptor 3 80.81% 99.52%
CHEMBL4608 P33032 Melanocortin receptor 5 80.08% 97.00%

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.
Fragaria × ananassa

Cross-Links

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PubChem 163194732
LOTUS LTS0180116
wikiData Q105155324