PlantaeDB Logo
Login Sign-up

(2S)-N-[5-[3-(4-aminobutylamino)propanoylamino]pentyl]-2-[[2-(1H-indol-3-yl)acetyl]amino]butanediamide

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

Top
Internal ID bb3cc231-bee7-43c0-a14f-92ecb06e2e2d
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > N-acyl-alpha amino acids and derivatives
IUPAC Name (2S)-N-[5-[3-(4-aminobutylamino)propanoylamino]pentyl]-2-[[2-(1H-indol-3-yl)acetyl]amino]butanediamide
SMILES (Canonical) C1=CC=C2C(=C1)C(=CN2)CC(=O)NC(CC(=O)N)C(=O)NCCCCCNC(=O)CCNCCCCN
SMILES (Isomeric) C1=CC=C2C(=C1)C(=CN2)CC(=O)N[C@@H](CC(=O)N)C(=O)NCCCCCNC(=O)CCNCCCCN
InChI InChI=1S/C26H41N7O4/c27-11-4-7-12-29-15-10-24(35)30-13-5-1-6-14-31-26(37)22(17-23(28)34)33-25(36)16-19-18-32-21-9-3-2-8-20(19)21/h2-3,8-9,18,22,29,32H,1,4-7,10-17,27H2,(H2,28,34)(H,30,35)(H,31,37)(H,33,36)/t22-/m0/s1
InChI Key NTMZKPAKERWQCG-QFIPXVFZSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C26H41N7O4
Molecular Weight 515.60 g/mol
Exact Mass 515.32200281 g/mol
Topological Polar Surface Area (TPSA) 184.00 Ų
XlogP -0.80
Atomic LogP (AlogP) 0.19
H-Bond Acceptor 6
H-Bond Donor 7
Rotatable Bonds 19

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of (2S)-N-[5-[3-(4-aminobutylamino)propanoylamino]pentyl]-2-[[2-(1H-indol-3-yl)acetyl]amino]butanediamide

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9190 91.90%
Caco-2 - 0.8891 88.91%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.3644 36.44%
OATP2B1 inhibitior - 0.8525 85.25%
OATP1B1 inhibitior + 0.9003 90.03%
OATP1B3 inhibitior + 0.9451 94.51%
MATE1 inhibitior - 0.8809 88.09%
OCT2 inhibitior - 0.8862 88.62%
BSEP inhibitior + 0.7775 77.75%
P-glycoprotein inhibitior + 0.7459 74.59%
P-glycoprotein substrate + 0.7557 75.57%
CYP3A4 substrate + 0.6445 64.45%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.6647 66.47%
CYP3A4 inhibition - 0.9658 96.58%
CYP2C9 inhibition - 0.8431 84.31%
CYP2C19 inhibition - 0.8296 82.96%
CYP2D6 inhibition - 0.8677 86.77%
CYP1A2 inhibition - 0.7705 77.05%
CYP2C8 inhibition - 0.5595 55.95%
CYP inhibitory promiscuity - 0.8693 86.93%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9100 91.00%
Carcinogenicity (trinary) Non-required 0.7314 73.14%
Eye corrosion - 0.9887 98.87%
Eye irritation - 0.9631 96.31%
Skin irritation - 0.7911 79.11%
Skin corrosion - 0.9391 93.91%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4936 49.36%
Micronuclear + 0.6500 65.00%
Hepatotoxicity - 0.6467 64.67%
skin sensitisation - 0.8979 89.79%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.8818 88.18%
Mitochondrial toxicity + 0.7625 76.25%
Nephrotoxicity - 0.8684 86.84%
Acute Oral Toxicity (c) III 0.6703 67.03%
Estrogen receptor binding + 0.6930 69.30%
Androgen receptor binding - 0.4831 48.31%
Thyroid receptor binding - 0.5114 51.14%
Glucocorticoid receptor binding + 0.5459 54.59%
Aromatase binding + 0.5981 59.81%
PPAR gamma + 0.6842 68.42%
Honey bee toxicity - 0.8365 83.65%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity - 0.7856 78.56%

Targets

Top

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.89% 91.11%
CHEMBL2581 P07339 Cathepsin D 99.39% 98.95%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 97.08% 97.23%
CHEMBL4101 P17612 cAMP-dependent protein kinase alpha-catalytic subunit 95.80% 82.86%
CHEMBL1255126 O15151 Protein Mdm4 95.79% 90.20%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.61% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.06% 95.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.90% 99.17%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 93.80% 83.10%
CHEMBL4816 Q9Y243 Serine/threonine-protein kinase AKT3 92.74% 96.28%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 92.58% 97.21%
CHEMBL1829 O15379 Histone deacetylase 3 92.41% 95.00%
CHEMBL5285 Q99683 Mitogen-activated protein kinase kinase kinase 5 91.28% 92.26%
CHEMBL221 P23219 Cyclooxygenase-1 90.66% 90.17%
CHEMBL2535 P11166 Glucose transporter 90.55% 98.75%
CHEMBL4208 P20618 Proteasome component C5 90.25% 90.00%
CHEMBL5261 Q7L7X3 Serine/threonine-protein kinase TAO1 89.68% 89.33%
CHEMBL5701 Q9H2K8 Serine/threonine-protein kinase TAO3 89.20% 96.67%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.77% 94.45%
CHEMBL1781 P11387 DNA topoisomerase I 85.27% 97.00%
CHEMBL4581 P52732 Kinesin-like protein 1 84.71% 93.18%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 84.67% 88.42%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 84.38% 95.50%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 83.02% 96.00%
CHEMBL2973 O75116 Rho-associated protein kinase 2 82.58% 96.73%
CHEMBL213 P08588 Beta-1 adrenergic receptor 82.15% 95.56%
CHEMBL3891 P07384 Calpain 1 81.85% 93.04%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.80% 99.23%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 81.77% 100.00%
CHEMBL3663 P62993 Growth factor receptor-bound protein 2 81.29% 90.00%
CHEMBL3310 Q96DB2 Histone deacetylase 11 81.04% 88.56%
CHEMBL5028 O14672 ADAM10 80.70% 97.50%
CHEMBL3902 P09211 Glutathione S-transferase Pi 80.54% 93.81%
CHEMBL3401 O75469 Pregnane X receptor 80.34% 94.73%

Plants that contains it

Top
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

Top
PubChem 100915939
LOTUS LTS0099677
wikiData Q105185535