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3-Hydroxy-4-[2-[[3-hydroxy-4-[[3-methyl-2-[[3-methyl-2-[(2-phenylacetyl)amino]butanoyl]amino]butanoyl]amino]-5-phenylpentanoyl]amino]propanoylamino]-5-phenylpentanoic 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 8dc4d5d3-f93c-4dfb-9f19-54b76796f8b1
Taxonomy Organic acids and derivatives > Peptidomimetics > Hybrid peptides
IUPAC Name 3-hydroxy-4-[2-[[3-hydroxy-4-[[3-methyl-2-[[3-methyl-2-[(2-phenylacetyl)amino]butanoyl]amino]butanoyl]amino]-5-phenylpentanoyl]amino]propanoylamino]-5-phenylpentanoic acid
SMILES (Canonical) CC(C)C(C(=O)NC(C(C)C)C(=O)NC(CC1=CC=CC=C1)C(CC(=O)NC(C)C(=O)NC(CC2=CC=CC=C2)C(CC(=O)O)O)O)NC(=O)CC3=CC=CC=C3
SMILES (Isomeric) CC(C)C(C(=O)NC(C(C)C)C(=O)NC(CC1=CC=CC=C1)C(CC(=O)NC(C)C(=O)NC(CC2=CC=CC=C2)C(CC(=O)O)O)O)NC(=O)CC3=CC=CC=C3
InChI InChI=1S/C43H57N5O9/c1-26(2)39(47-36(51)23-31-19-13-8-14-20-31)43(57)48-40(27(3)4)42(56)46-32(21-29-15-9-6-10-16-29)34(49)24-37(52)44-28(5)41(55)45-33(35(50)25-38(53)54)22-30-17-11-7-12-18-30/h6-20,26-28,32-35,39-40,49-50H,21-25H2,1-5H3,(H,44,52)(H,45,55)(H,46,56)(H,47,51)(H,48,57)(H,53,54)
InChI Key AQRATHKYNQIHRE-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C43H57N5O9
Molecular Weight 787.90 g/mol
Exact Mass 787.41562841 g/mol
Topological Polar Surface Area (TPSA) 223.00 Ų
XlogP 3.90
Atomic LogP (AlogP) 2.06
H-Bond Acceptor 8
H-Bond Donor 8
Rotatable Bonds 22

Synonyms

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YF-044P-D
3-hydroxy-4-[2-[[3-hydroxy-4-[[3-methyl-2-[[3-methyl-2-[(2-phenylacetyl)amino]butanoyl]amino]butanoyl]amino]-5-phenylpentanoyl]amino]propanoylamino]-5-phenylpentanoic acid
YF 044P-D
YF-044-P-D

2D Structure

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2D Structure of 3-Hydroxy-4-[2-[[3-hydroxy-4-[[3-methyl-2-[[3-methyl-2-[(2-phenylacetyl)amino]butanoyl]amino]butanoyl]amino]-5-phenylpentanoyl]amino]propanoylamino]-5-phenylpentanoic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7401 74.01%
Caco-2 - 0.8668 86.68%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability + 0.5429 54.29%
Subcellular localzation Mitochondria 0.8248 82.48%
OATP2B1 inhibitior - 0.5598 55.98%
OATP1B1 inhibitior + 0.9166 91.66%
OATP1B3 inhibitior + 0.9238 92.38%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9554 95.54%
P-glycoprotein inhibitior + 0.7115 71.15%
P-glycoprotein substrate + 0.5452 54.52%
CYP3A4 substrate + 0.5665 56.65%
CYP2C9 substrate + 0.6491 64.91%
CYP2D6 substrate - 0.8315 83.15%
CYP3A4 inhibition - 0.6752 67.52%
CYP2C9 inhibition - 0.8177 81.77%
CYP2C19 inhibition - 0.8903 89.03%
CYP2D6 inhibition - 0.9006 90.06%
CYP1A2 inhibition - 0.9115 91.15%
CYP2C8 inhibition - 0.8779 87.79%
CYP inhibitory promiscuity - 0.8427 84.27%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.7711 77.11%
Carcinogenicity (trinary) Non-required 0.6539 65.39%
Eye corrosion - 0.9940 99.40%
Eye irritation - 0.9133 91.33%
Skin irritation - 0.8657 86.57%
Skin corrosion - 0.9753 97.53%
Ames mutagenesis - 0.6700 67.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3655 36.55%
Micronuclear + 0.7300 73.00%
Hepatotoxicity + 0.6054 60.54%
skin sensitisation - 0.9245 92.45%
Respiratory toxicity + 0.9000 90.00%
Reproductive toxicity + 0.5778 57.78%
Mitochondrial toxicity + 0.6250 62.50%
Nephrotoxicity + 0.4675 46.75%
Acute Oral Toxicity (c) III 0.6656 66.56%
Estrogen receptor binding + 0.7908 79.08%
Androgen receptor binding + 0.6412 64.12%
Thyroid receptor binding + 0.5890 58.90%
Glucocorticoid receptor binding + 0.6809 68.09%
Aromatase binding - 0.4847 48.47%
PPAR gamma + 0.7152 71.52%
Honey bee toxicity - 0.9378 93.78%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6300 63.00%
Fish aquatic toxicity + 0.8979 89.79%

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 99.92% 98.95%
CHEMBL221 P23219 Cyclooxygenase-1 99.21% 90.17%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 94.64% 100.00%
CHEMBL1255126 O15151 Protein Mdm4 92.27% 90.20%
CHEMBL3308 P55212 Caspase-6 91.78% 97.56%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 91.14% 95.50%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.79% 99.17%
CHEMBL3776 Q14790 Caspase-8 90.09% 97.06%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.94% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.88% 96.09%
CHEMBL2535 P11166 Glucose transporter 87.35% 98.75%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 85.82% 91.11%
CHEMBL3401 O75469 Pregnane X receptor 85.75% 94.73%
CHEMBL5261 Q7L7X3 Serine/threonine-protein kinase TAO1 84.04% 89.33%
CHEMBL4447 Q9Y337 Kallikrein 5 83.66% 87.50%
CHEMBL230 P35354 Cyclooxygenase-2 82.87% 89.63%
CHEMBL1907588 P02708 Acetylcholine receptor; alpha1/beta1/delta/gamma 82.58% 98.33%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 81.88% 99.15%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 80.95% 97.23%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.14% 94.45%

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 190919
LOTUS LTS0082636
wikiData Q75057782