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(Z)-4-[[3,3-dimethyl-2-[(2,4,4,9-tetramethyl-1,3-dihydropyrido[3,4-b]indole-3-carbonyl)amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic 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 ac059b70-d322-4f19-8aea-625e75c1cd04
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Dipeptides
IUPAC Name (Z)-4-[[3,3-dimethyl-2-[(2,4,4,9-tetramethyl-1,3-dihydropyrido[3,4-b]indole-3-carbonyl)amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
SMILES (Canonical) CC(C)C(C=C(C)C(=O)O)N(C)C(=O)C(C(C)(C)C)NC(=O)C1C(C2=C(CN1C)N(C3=CC=CC=C32)C)(C)C
SMILES (Isomeric) CC(C)C(/C=C(/C)\C(=O)O)N(C)C(=O)C(C(C)(C)C)NC(=O)C1C(C2=C(CN1C)N(C3=CC=CC=C32)C)(C)C
InChI InChI=1S/C31H46N4O4/c1-18(2)22(16-19(3)29(38)39)35(11)28(37)25(30(4,5)6)32-27(36)26-31(7,8)24-20-14-12-13-15-21(20)34(10)23(24)17-33(26)9/h12-16,18,22,25-26H,17H2,1-11H3,(H,32,36)(H,38,39)/b19-16-
InChI Key DTDKDYCVVOKSAV-MNDPQUGUSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C31H46N4O4
Molecular Weight 538.70 g/mol
Exact Mass 538.35190596 g/mol
Topological Polar Surface Area (TPSA) 94.90 Ų
XlogP 2.70
Atomic LogP (AlogP) 4.31
H-Bond Acceptor 5
H-Bond Donor 2
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (Z)-4-[[3,3-dimethyl-2-[(2,4,4,9-tetramethyl-1,3-dihydropyrido[3,4-b]indole-3-carbonyl)amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8194 81.94%
Caco-2 - 0.7321 73.21%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.5787 57.87%
OATP2B1 inhibitior - 0.8525 85.25%
OATP1B1 inhibitior + 0.8721 87.21%
OATP1B3 inhibitior + 0.9295 92.95%
MATE1 inhibitior - 0.8218 82.18%
OCT2 inhibitior - 0.8899 88.99%
BSEP inhibitior + 0.7500 75.00%
P-glycoprotein inhibitior + 0.6784 67.84%
P-glycoprotein substrate + 0.8317 83.17%
CYP3A4 substrate + 0.7463 74.63%
CYP2C9 substrate - 0.7929 79.29%
CYP2D6 substrate - 0.8471 84.71%
CYP3A4 inhibition - 0.8124 81.24%
CYP2C9 inhibition - 0.5555 55.55%
CYP2C19 inhibition - 0.6006 60.06%
CYP2D6 inhibition - 0.8626 86.26%
CYP1A2 inhibition + 0.5146 51.46%
CYP2C8 inhibition + 0.4844 48.44%
CYP inhibitory promiscuity - 0.5622 56.22%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.6412 64.12%
Eye corrosion - 0.9880 98.80%
Eye irritation - 0.9451 94.51%
Skin irritation - 0.7716 77.16%
Skin corrosion - 0.9311 93.11%
Ames mutagenesis - 0.5400 54.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5000 50.00%
Micronuclear + 0.6000 60.00%
Hepatotoxicity + 0.5229 52.29%
skin sensitisation - 0.8611 86.11%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity + 0.4798 47.98%
Acute Oral Toxicity (c) III 0.5201 52.01%
Estrogen receptor binding + 0.6430 64.30%
Androgen receptor binding + 0.6107 61.07%
Thyroid receptor binding + 0.6569 65.69%
Glucocorticoid receptor binding + 0.6940 69.40%
Aromatase binding + 0.6527 65.27%
PPAR gamma + 0.7811 78.11%
Honey bee toxicity - 0.7803 78.03%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.5400 54.00%
Fish aquatic toxicity + 0.9792 97.92%

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 99.13% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.75% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.22% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.99% 95.56%
CHEMBL3359 P21462 Formyl peptide receptor 1 96.08% 93.56%
CHEMBL5028 O14672 ADAM10 92.95% 97.50%
CHEMBL4072 P07858 Cathepsin B 91.26% 93.67%
CHEMBL340 P08684 Cytochrome P450 3A4 89.19% 91.19%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.87% 89.00%
CHEMBL1914 P06276 Butyrylcholinesterase 88.50% 95.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 87.84% 100.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.80% 97.14%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.42% 99.23%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 85.42% 93.00%
CHEMBL221 P23219 Cyclooxygenase-1 85.31% 90.17%
CHEMBL2535 P11166 Glucose transporter 85.08% 98.75%
CHEMBL3401 O75469 Pregnane X receptor 84.42% 94.73%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 84.34% 85.14%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 83.35% 97.50%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 83.24% 91.11%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 82.83% 96.47%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 82.74% 100.00%
CHEMBL5103 Q969S8 Histone deacetylase 10 81.77% 90.08%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.46% 91.07%

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 139291835
LOTUS LTS0269149
wikiData Q104988208