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Pretubulysin

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 89c6f098-c640-43fe-8d69-0803e130a8cb
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Dipeptides
IUPAC Name (2S,4R)-2-methyl-4-[[2-[(3R)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoic acid
SMILES (Canonical) CCC(C)C(C(=O)N(C)C(CCC1=NC(=CS1)C(=O)NC(CC2=CC=CC=C2)CC(C)C(=O)O)C(C)C)NC(=O)C3CCCCN3C
SMILES (Isomeric) CC[C@H](C)[C@@H](C(=O)N(C)[C@H](CCC1=NC(=CS1)C(=O)N[C@@H](CC2=CC=CC=C2)C[C@H](C)C(=O)O)C(C)C)NC(=O)[C@H]3CCCCN3C
InChI InChI=1S/C36H55N5O5S/c1-8-24(4)32(39-34(43)30-16-12-13-19-40(30)6)35(44)41(7)29(23(2)3)17-18-31-38-28(22-47-31)33(42)37-27(20-25(5)36(45)46)21-26-14-10-9-11-15-26/h9-11,14-15,22-25,27,29-30,32H,8,12-13,16-21H2,1-7H3,(H,37,42)(H,39,43)(H,45,46)/t24-,25-,27+,29+,30+,32-/m0/s1
InChI Key IUQKJKPHUBJDJV-UMNBWOBWSA-N
Popularity 17 references in papers

Physical and Chemical Properties

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Molecular Formula C36H55N5O5S
Molecular Weight 669.90 g/mol
Exact Mass 669.39239105 g/mol
Topological Polar Surface Area (TPSA) 160.00 Ų
XlogP 4.30
Atomic LogP (AlogP) 5.03
H-Bond Acceptor 7
H-Bond Donor 3
Rotatable Bonds 17

Synonyms

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Pretubulysin D
Pretubulysin-827
Q67GVO8JTM
1174764-12-5
Benzenepentanoic acid, alpha-methyl-gamma-(((2-((3R)-4-methyl-3-(methyl((2S,3S)-3-methyl-2-((((2R)-1-methyl-2-piperidinyl)carbonyl)amino)-1-oxopentyl)amino)pentyl)-4-thiazolyl)carbonyl)amino)-, (alphaS,gammaR)-
(2S,4R)-2-methyl-4-(((2-((3R)-4-methyl-3-(methyl(N-(((2R)-1-methyl-2-piperidinyl)carbonyl)-L-isoleucyl)amino)pentyl)-1,3-thiazol-4-yl)carbonyl)amino)-5-phenylpentanoic acid
(2S,4R)-2-methyl-4-((2-((3R)-4-methyl-3-(methyl-((2S,3S)-3-methyl-2-(((2R)-1-methylpiperidine-2-carbonyl)amino)pentanoyl)amino)pentyl)-1,3-thiazole-4-carbonyl)amino)-5-phenylpentanoic acid
(2S,4R)-2-methyl-4-[[2-[(3R)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoic acid
RefChem:175954
UNII-Q67GVO8JTM
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Pretubulysin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6919 69.19%
Caco-2 - 0.8336 83.36%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.4976 49.76%
OATP2B1 inhibitior + 0.5772 57.72%
OATP1B1 inhibitior + 0.8522 85.22%
OATP1B3 inhibitior + 0.9275 92.75%
MATE1 inhibitior - 0.8618 86.18%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9094 90.94%
P-glycoprotein inhibitior + 0.7627 76.27%
P-glycoprotein substrate + 0.8314 83.14%
CYP3A4 substrate + 0.7261 72.61%
CYP2C9 substrate - 0.5848 58.48%
CYP2D6 substrate - 0.7892 78.92%
CYP3A4 inhibition - 0.6727 67.27%
CYP2C9 inhibition - 0.6547 65.47%
CYP2C19 inhibition - 0.6712 67.12%
CYP2D6 inhibition - 0.9243 92.43%
CYP1A2 inhibition - 0.8976 89.76%
CYP2C8 inhibition + 0.4796 47.96%
CYP inhibitory promiscuity - 0.8813 88.13%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8800 88.00%
Carcinogenicity (trinary) Non-required 0.6589 65.89%
Eye corrosion - 0.9896 98.96%
Eye irritation - 0.9301 93.01%
Skin irritation - 0.7768 77.68%
Skin corrosion - 0.9273 92.73%
Ames mutagenesis - 0.7054 70.54%
Human Ether-a-go-go-Related Gene inhibition - 0.4528 45.28%
Micronuclear + 0.6500 65.00%
Hepatotoxicity + 0.7177 71.77%
skin sensitisation - 0.8774 87.74%
Respiratory toxicity + 0.8778 87.78%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.9625 96.25%
Nephrotoxicity - 0.9056 90.56%
Acute Oral Toxicity (c) III 0.6768 67.68%
Estrogen receptor binding + 0.8035 80.35%
Androgen receptor binding + 0.6743 67.43%
Thyroid receptor binding + 0.5727 57.27%
Glucocorticoid receptor binding + 0.7468 74.68%
Aromatase binding + 0.6553 65.53%
PPAR gamma + 0.7438 74.38%
Honey bee toxicity - 0.8099 80.99%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 0.9871 98.71%

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 99.84% 98.95%
CHEMBL221 P23219 Cyclooxygenase-1 99.52% 90.17%
CHEMBL4072 P07858 Cathepsin B 98.86% 93.67%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.25% 96.09%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 96.10% 98.33%
CHEMBL3359 P21462 Formyl peptide receptor 1 94.26% 93.56%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.86% 95.56%
CHEMBL3837 P07711 Cathepsin L 93.66% 96.61%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.33% 97.25%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 91.46% 90.71%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 91.23% 93.00%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 90.17% 97.64%
CHEMBL340 P08684 Cytochrome P450 3A4 87.43% 91.19%
CHEMBL3492 P49721 Proteasome Macropain subunit 87.14% 90.24%
CHEMBL4227 P25090 Lipoxin A4 receptor 86.27% 100.00%
CHEMBL230 P35354 Cyclooxygenase-2 85.08% 89.63%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 84.78% 97.50%
CHEMBL2514 O95665 Neurotensin receptor 2 84.62% 100.00%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 83.59% 95.34%
CHEMBL2327 P21452 Neurokinin 2 receptor 83.30% 98.89%
CHEMBL226 P30542 Adenosine A1 receptor 83.05% 95.93%
CHEMBL1741221 Q9Y4P1 Cysteine protease ATG4B 82.79% 87.50%
CHEMBL4208 P20618 Proteasome component C5 82.44% 90.00%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 81.31% 93.03%
CHEMBL2535 P11166 Glucose transporter 81.05% 98.75%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 80.89% 95.17%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.88% 99.23%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.26% 99.17%

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 44195319
LOTUS LTS0242253
wikiData Q27287058