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(2S)-5-(diaminomethylideneamino)-2-[[(E,4S)-4-[[(2S)-2-[[3-(1H-indol-3-yl)-3-methyl-2-(methylazaniumyl)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]pentanoate

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 4243d954-baab-49ab-b284-18fb26651cd7
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Dipeptides
IUPAC Name (2S)-5-(diaminomethylideneamino)-2-[[(E,4S)-4-[[(2S)-2-[[3-(1H-indol-3-yl)-3-methyl-2-(methylazaniumyl)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]pentanoate
SMILES (Canonical) CC(C)C(C=C(C)C(=O)NC(CCCN=C(N)N)C(=O)[O-])N(C)C(=O)C(C(C)(C)C)NC(=O)C(C(C)(C)C1=CNC2=CC=CC=C21)[NH2+]C
SMILES (Isomeric) CC(C)[C@@H](/C=C(\C)/C(=O)N[C@@H](CCCN=C(N)N)C(=O)[O-])N(C)C(=O)[C@H](C(C)(C)C)NC(=O)C(C(C)(C)C1=CNC2=CC=CC=C21)[NH2+]C
InChI InChI=1S/C35H56N8O5/c1-20(2)26(18-21(3)29(44)41-25(32(47)48)16-13-17-39-33(36)37)43(10)31(46)28(34(4,5)6)42-30(45)27(38-9)35(7,8)23-19-40-24-15-12-11-14-22(23)24/h11-12,14-15,18-20,25-28,38,40H,13,16-17H2,1-10H3,(H,41,44)(H,42,45)(H,47,48)(H4,36,37,39)/b21-18+/t25-,26+,27?,28+/m0/s1
InChI Key ACUXCVIFQXNMCF-GSSZSADSSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C35H56N8O5
Molecular Weight 668.90 g/mol
Exact Mass 668.43736692 g/mol
Topological Polar Surface Area (TPSA) 215.00 Ų
XlogP 1.90
Atomic LogP (AlogP) 0.26
H-Bond Acceptor 6
H-Bond Donor 6
Rotatable Bonds 16

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2S)-5-(diaminomethylideneamino)-2-[[(E,4S)-4-[[(2S)-2-[[3-(1H-indol-3-yl)-3-methyl-2-(methylazaniumyl)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]pentanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7327 73.27%
Caco-2 - 0.8497 84.97%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.4934 49.34%
OATP2B1 inhibitior + 0.7203 72.03%
OATP1B1 inhibitior + 0.8385 83.85%
OATP1B3 inhibitior + 0.9389 93.89%
MATE1 inhibitior - 0.7809 78.09%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.9407 94.07%
P-glycoprotein inhibitior + 0.7553 75.53%
P-glycoprotein substrate + 0.8657 86.57%
CYP3A4 substrate + 0.7254 72.54%
CYP2C9 substrate - 0.8032 80.32%
CYP2D6 substrate - 0.8553 85.53%
CYP3A4 inhibition - 0.5766 57.66%
CYP2C9 inhibition - 0.7334 73.34%
CYP2C19 inhibition - 0.6104 61.04%
CYP2D6 inhibition - 0.8729 87.29%
CYP1A2 inhibition - 0.6449 64.49%
CYP2C8 inhibition + 0.6373 63.73%
CYP inhibitory promiscuity - 0.8697 86.97%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9000 90.00%
Carcinogenicity (trinary) Non-required 0.6020 60.20%
Eye corrosion - 0.9832 98.32%
Eye irritation - 0.9245 92.45%
Skin irritation - 0.7716 77.16%
Skin corrosion - 0.9210 92.10%
Ames mutagenesis - 0.5000 50.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8059 80.59%
Micronuclear + 0.7500 75.00%
Hepatotoxicity - 0.5875 58.75%
skin sensitisation - 0.8361 83.61%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity + 0.4906 49.06%
Acute Oral Toxicity (c) III 0.5509 55.09%
Estrogen receptor binding + 0.7681 76.81%
Androgen receptor binding + 0.6755 67.55%
Thyroid receptor binding + 0.6585 65.85%
Glucocorticoid receptor binding + 0.7120 71.20%
Aromatase binding + 0.6682 66.82%
PPAR gamma + 0.7538 75.38%
Honey bee toxicity - 0.7340 73.40%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.8506 85.06%

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 99.28% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.89% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.74% 96.09%
CHEMBL3837 P07711 Cathepsin L 95.87% 96.61%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.94% 99.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.72% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.23% 95.56%
CHEMBL3359 P21462 Formyl peptide receptor 1 92.66% 93.56%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 92.02% 97.23%
CHEMBL4015 P41597 C-C chemokine receptor type 2 89.90% 98.57%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 89.81% 83.10%
CHEMBL2535 P11166 Glucose transporter 89.58% 98.75%
CHEMBL5028 O14672 ADAM10 88.51% 97.50%
CHEMBL3401 O75469 Pregnane X receptor 88.22% 94.73%
CHEMBL2885 P07451 Carbonic anhydrase III 88.16% 87.45%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 88.00% 100.00%
CHEMBL3310 Q96DB2 Histone deacetylase 11 85.91% 88.56%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.82% 100.00%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 83.96% 95.71%
CHEMBL5939 Q9NZ08 Endoplasmic reticulum aminopeptidase 1 83.74% 100.00%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 81.63% 92.88%
CHEMBL5103 Q969S8 Histone deacetylase 10 81.29% 90.08%
CHEMBL2514 O95665 Neurotensin receptor 2 80.88% 100.00%

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 21592142
LOTUS LTS0101387
wikiData Q104909320