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Phe-Trp-Trp

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 c371192c-0a0b-498d-b4eb-6f8d5c9f44bf
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C31H31N5O4/c32-24(14-19-8-2-1-3-9-19)29(37)35-27(15-20-17-33-25-12-6-4-10-22(20)25)30(38)36-28(31(39)40)16-21-18-34-26-13-7-5-11-23(21)26/h1-13,17-18,24,27-28,33-34H,14-16,32H2,(H,35,37)(H,36,38)(H,39,40)/t24-,27-,28-/m0/s1
InChI Key MJOJSHOTYWABPR-WIRXVTQYSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C31H31N5O4
Molecular Weight 537.60 g/mol
Exact Mass 537.23760449 g/mol
Topological Polar Surface Area (TPSA) 153.00 Ų
XlogP 1.10
Atomic LogP (AlogP) 3.06
H-Bond Acceptor 4
H-Bond Donor 6
Rotatable Bonds 11

Synonyms

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L-Phe-L-Trp-L-Trp
F-W-W
CHEBI:73642
L-phenylalanyl-L-tryptophyl-L-tryptophan
L-Phenylalanyl-L-tryptophanyl-L-tryptophan
(2S)-2-(((2S)-2-(((2S)-2-amino-3-phenylpropanoyl)amino)-3-(1H-indol-3-yl)propanoyl)amino)-3-(1H-indol-3-yl)propanoic acid
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
RefChem:172499
SCHEMBL29577413
Phenylalanyl-tryptophanyl-tryptophan

2D Structure

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2D Structure of Phe-Trp-Trp

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9119 91.19%
Caco-2 - 0.9184 91.84%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability + 0.5429 54.29%
Subcellular localzation Mitochondria 0.5533 55.33%
OATP2B1 inhibitior - 0.5743 57.43%
OATP1B1 inhibitior + 0.9431 94.31%
OATP1B3 inhibitior + 0.9444 94.44%
MATE1 inhibitior - 0.9609 96.09%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior + 0.9830 98.30%
P-glycoprotein inhibitior + 0.6800 68.00%
P-glycoprotein substrate - 0.6373 63.73%
CYP3A4 substrate + 0.5405 54.05%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7659 76.59%
CYP3A4 inhibition - 0.9110 91.10%
CYP2C9 inhibition - 0.8855 88.55%
CYP2C19 inhibition - 0.9171 91.71%
CYP2D6 inhibition - 0.8067 80.67%
CYP1A2 inhibition - 0.8914 89.14%
CYP2C8 inhibition - 0.7749 77.49%
CYP inhibitory promiscuity - 0.9206 92.06%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8100 81.00%
Carcinogenicity (trinary) Non-required 0.6818 68.18%
Eye corrosion - 0.9949 99.49%
Eye irritation - 0.9774 97.74%
Skin irritation - 0.8357 83.57%
Skin corrosion - 0.9648 96.48%
Ames mutagenesis - 0.8400 84.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3839 38.39%
Micronuclear + 0.8100 81.00%
Hepatotoxicity - 0.6768 67.68%
skin sensitisation - 0.9185 91.85%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.7500 75.00%
Nephrotoxicity - 0.8263 82.63%
Acute Oral Toxicity (c) III 0.5510 55.10%
Estrogen receptor binding + 0.7115 71.15%
Androgen receptor binding + 0.7001 70.01%
Thyroid receptor binding - 0.5309 53.09%
Glucocorticoid receptor binding + 0.6271 62.71%
Aromatase binding - 0.6249 62.49%
PPAR gamma + 0.7506 75.06%
Honey bee toxicity - 0.8712 87.12%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity - 0.7949 79.49%
Fish aquatic toxicity - 0.4118 41.18%

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 98.37% 98.95%
CHEMBL1255126 O15151 Protein Mdm4 98.13% 90.20%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.63% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.15% 96.09%
CHEMBL3837 P07711 Cathepsin L 93.82% 96.61%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.57% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.31% 94.45%
CHEMBL221 P23219 Cyclooxygenase-1 91.27% 90.17%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 90.21% 92.29%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 90.21% 97.21%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 90.17% 83.10%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 89.49% 95.50%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 89.07% 98.33%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 88.23% 94.62%
CHEMBL4816 Q9Y243 Serine/threonine-protein kinase AKT3 87.88% 96.28%
CHEMBL2535 P11166 Glucose transporter 87.69% 98.75%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.79% 99.17%
CHEMBL1808 P12821 Angiotensin-converting enzyme 86.15% 93.39%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 85.33% 96.95%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 85.30% 97.64%
CHEMBL3310 Q96DB2 Histone deacetylase 11 84.96% 88.56%
CHEMBL4101 P17612 cAMP-dependent protein kinase alpha-catalytic subunit 84.53% 82.86%
CHEMBL1287628 Q9Y5S8 NADPH oxidase 1 84.01% 95.48%
CHEMBL2431 P31751 Serine/threonine-protein kinase AKT2 83.48% 98.33%
CHEMBL2327 P21452 Neurokinin 2 receptor 80.99% 98.89%

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 44611955
LOTUS LTS0028949
wikiData Q105165556