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(2S)-2-[[(2S)-1-[[(2S,3S)-3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(3-hydroxyphenyl)propanoyl]-methylamino]-1-[[(Z)-[(4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-ylidene]methyl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamoylamino]-3-(3-hydroxyphenyl)propanoic 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 92ee9e1c-cf34-4f83-9712-64a4505c3d0e
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Dipeptides
IUPAC Name (2S)-2-[[(2S)-1-[[(2S,3S)-3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(3-hydroxyphenyl)propanoyl]-methylamino]-1-[[(Z)-[(4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-ylidene]methyl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamoylamino]-3-(3-hydroxyphenyl)propanoic acid
SMILES (Canonical) CC(C(C(=O)NC=C1CC(C(O1)N2C=CC(=O)NC2=O)O)NC(=O)C(C)NC(=O)NC(CC3=CC(=CC=C3)O)C(=O)O)N(C)C(=O)C(CC4=CC(=CC=C4)O)NC(=O)C(C)N
SMILES (Isomeric) C[C@@H]([C@@H](C(=O)N/C=C\1/C[C@H]([C@@H](O1)N2C=CC(=O)NC2=O)O)NC(=O)[C@H](C)NC(=O)N[C@@H](CC3=CC(=CC=C3)O)C(=O)O)N(C)C(=O)[C@H](CC4=CC(=CC=C4)O)NC(=O)[C@H](C)N
InChI InChI=1S/C39H49N9O13/c1-19(40)32(53)43-27(15-22-7-5-9-24(49)13-22)35(56)47(4)21(3)31(34(55)41-18-26-17-29(51)36(61-26)48-12-11-30(52)45-39(48)60)46-33(54)20(2)42-38(59)44-28(37(57)58)16-23-8-6-10-25(50)14-23/h5-14,18-21,27-29,31,36,49-51H,15-17,40H2,1-4H3,(H,41,55)(H,43,53)(H,46,54)(H,57,58)(H2,42,44,59)(H,45,52,60)/b26-18-/t19-,20-,21-,27-,28-,29+,31-,36+/m0/s1
InChI Key NMVHSWKLTKXTCN-UEXGXZKGSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C39H49N9O13
Molecular Weight 851.90 g/mol
Exact Mass 851.34498265 g/mol
Topological Polar Surface Area (TPSA) 331.00 Ų
XlogP -3.50
Atomic LogP (AlogP) -2.02
H-Bond Acceptor 14
H-Bond Donor 11
Rotatable Bonds 17

Synonyms

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121280-49-7
Butanamide, N-(((1-carboxy-2-(3-hydroxyphenyl)ethyl)amino)carbonyl)alanyl-N3-(N-alanyl-3-hydroxyphenylalanyl)-N-((5-(3,4-dihydro-2,4-dioxo-1(2H)-pyrimidinyl)dihydro-4-hydroxy-2(3H)-furanylidene)methyl)-N3-methyl-2,3-diamino-
Pacidamycin 3
CHEBI:222094
(2S)-2-[[(2S)-1-[[(2S,3S)-3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(3-hydroxyphenyl)propanoyl]-methylamino]-1-[[(Z)-[(4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-ylidene]methyl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamoylamino]-3-(3-hydroxyphenyl)propanoic acid

2D Structure

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2D Structure of (2S)-2-[[(2S)-1-[[(2S,3S)-3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(3-hydroxyphenyl)propanoyl]-methylamino]-1-[[(Z)-[(4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-ylidene]methyl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamoylamino]-3-(3-hydroxyphenyl)propanoic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.4602 46.02%
Caco-2 - 0.8696 86.96%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.4636 46.36%
OATP2B1 inhibitior - 0.5752 57.52%
OATP1B1 inhibitior + 0.8228 82.28%
OATP1B3 inhibitior + 0.9333 93.33%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9317 93.17%
BSEP inhibitior + 0.7752 77.52%
P-glycoprotein inhibitior + 0.7477 74.77%
P-glycoprotein substrate + 0.8251 82.51%
CYP3A4 substrate + 0.7164 71.64%
CYP2C9 substrate - 0.6061 60.61%
CYP2D6 substrate - 0.8520 85.20%
CYP3A4 inhibition - 0.5927 59.27%
CYP2C9 inhibition - 0.8047 80.47%
CYP2C19 inhibition - 0.8247 82.47%
CYP2D6 inhibition - 0.8781 87.81%
CYP1A2 inhibition - 0.8511 85.11%
CYP2C8 inhibition + 0.6600 66.00%
CYP inhibitory promiscuity - 0.9134 91.34%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8200 82.00%
Carcinogenicity (trinary) Non-required 0.4599 45.99%
Eye corrosion - 0.9854 98.54%
Eye irritation - 0.9079 90.79%
Skin irritation - 0.7881 78.81%
Skin corrosion - 0.9331 93.31%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4024 40.24%
Micronuclear + 0.9200 92.00%
Hepatotoxicity + 0.6375 63.75%
skin sensitisation - 0.8648 86.48%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.9889 98.89%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity - 0.8427 84.27%
Acute Oral Toxicity (c) III 0.6352 63.52%
Estrogen receptor binding + 0.8045 80.45%
Androgen receptor binding + 0.7667 76.67%
Thyroid receptor binding + 0.6074 60.74%
Glucocorticoid receptor binding + 0.6168 61.68%
Aromatase binding + 0.6025 60.25%
PPAR gamma + 0.7570 75.70%
Honey bee toxicity - 0.6959 69.59%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity + 0.7225 72.25%

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 99.83% 98.95%
CHEMBL236 P41143 Delta opioid receptor 99.82% 99.35%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 99.48% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.18% 96.09%
CHEMBL3837 P07711 Cathepsin L 97.83% 96.61%
CHEMBL4072 P07858 Cathepsin B 96.50% 93.67%
CHEMBL226 P30542 Adenosine A1 receptor 96.42% 95.93%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.24% 95.56%
CHEMBL3359 P21462 Formyl peptide receptor 1 94.18% 93.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.25% 99.17%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 91.08% 95.58%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 91.04% 98.33%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 90.68% 97.14%
CHEMBL233 P35372 Mu opioid receptor 89.96% 97.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.47% 97.09%
CHEMBL5103 Q969S8 Histone deacetylase 10 89.17% 90.08%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 89.08% 85.11%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 88.73% 90.71%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.60% 95.89%
CHEMBL3401 O75469 Pregnane X receptor 88.40% 94.73%
CHEMBL340 P08684 Cytochrome P450 3A4 88.27% 91.19%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.00% 89.00%
CHEMBL221 P23219 Cyclooxygenase-1 87.91% 90.17%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 85.47% 95.00%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 85.04% 100.00%
CHEMBL2514 O95665 Neurotensin receptor 2 84.93% 100.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.60% 95.89%
CHEMBL5028 O14672 ADAM10 84.45% 97.50%
CHEMBL2535 P11166 Glucose transporter 83.09% 98.75%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.48% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.87% 86.33%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.81% 93.00%
CHEMBL255 P29275 Adenosine A2b receptor 81.28% 98.59%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 81.26% 100.00%
CHEMBL3310 Q96DB2 Histone deacetylase 11 80.95% 88.56%
CHEMBL1255126 O15151 Protein Mdm4 80.44% 90.20%

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 145720655
LOTUS LTS0274179
wikiData Q105181986