N'-[3-(2-aminophenyl)-3-oxopropyl]-N-[4-[[2-(1H-indol-3-yl)acetyl]amino]butyl]propanediamide

Details

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Internal ID 998f9026-0d3a-41d2-9157-dce8fa844d10
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones
IUPAC Name N'-[3-(2-aminophenyl)-3-oxopropyl]-N-[4-[[2-(1H-indol-3-yl)acetyl]amino]butyl]propanediamide
SMILES (Canonical) C1=CC=C2C(=C1)C(=CN2)CC(=O)NCCCCNC(=O)CC(=O)NCCC(=O)C3=CC=CC=C3N
SMILES (Isomeric) C1=CC=C2C(=C1)C(=CN2)CC(=O)NCCCCNC(=O)CC(=O)NCCC(=O)C3=CC=CC=C3N
InChI InChI=1S/C26H31N5O4/c27-21-9-3-1-8-20(21)23(32)11-14-30-26(35)16-25(34)29-13-6-5-12-28-24(33)15-18-17-31-22-10-4-2-7-19(18)22/h1-4,7-10,17,31H,5-6,11-16,27H2,(H,28,33)(H,29,34)(H,30,35)
InChI Key MGLJCVMZOZBUHA-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C26H31N5O4
Molecular Weight 477.60 g/mol
Exact Mass 477.23760449 g/mol
Topological Polar Surface Area (TPSA) 146.00 Ų
XlogP 1.90
Atomic LogP (AlogP) 2.08
H-Bond Acceptor 5
H-Bond Donor 5
Rotatable Bonds 13

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of N'-[3-(2-aminophenyl)-3-oxopropyl]-N-[4-[[2-(1H-indol-3-yl)acetyl]amino]butyl]propanediamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9316 93.16%
Caco-2 - 0.8681 86.81%
Blood Brain Barrier + 0.7750 77.50%
Human oral bioavailability + 0.5286 52.86%
Subcellular localzation Mitochondria 0.4014 40.14%
OATP2B1 inhibitior - 0.8524 85.24%
OATP1B1 inhibitior + 0.9232 92.32%
OATP1B3 inhibitior + 0.9381 93.81%
MATE1 inhibitior - 0.8209 82.09%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.8220 82.20%
P-glycoprotein inhibitior + 0.8312 83.12%
P-glycoprotein substrate + 0.5647 56.47%
CYP3A4 substrate + 0.5622 56.22%
CYP2C9 substrate - 0.5909 59.09%
CYP2D6 substrate - 0.7788 77.88%
CYP3A4 inhibition + 0.6267 62.67%
CYP2C9 inhibition - 0.6798 67.98%
CYP2C19 inhibition - 0.7303 73.03%
CYP2D6 inhibition - 0.8689 86.89%
CYP1A2 inhibition + 0.5742 57.42%
CYP2C8 inhibition - 0.5858 58.58%
CYP inhibitory promiscuity + 0.7665 76.65%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.6387 63.87%
Eye corrosion - 0.9901 99.01%
Eye irritation - 0.9738 97.38%
Skin irritation - 0.8103 81.03%
Skin corrosion - 0.9475 94.75%
Ames mutagenesis - 0.6700 67.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8276 82.76%
Micronuclear + 0.7700 77.00%
Hepatotoxicity - 0.5375 53.75%
skin sensitisation - 0.9155 91.55%
Respiratory toxicity - 0.5111 51.11%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity - 0.6653 66.53%
Acute Oral Toxicity (c) III 0.6202 62.02%
Estrogen receptor binding + 0.6814 68.14%
Androgen receptor binding - 0.5346 53.46%
Thyroid receptor binding - 0.5250 52.50%
Glucocorticoid receptor binding - 0.5796 57.96%
Aromatase binding + 0.5446 54.46%
PPAR gamma + 0.6955 69.55%
Honey bee toxicity - 0.8318 83.18%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.7600 76.00%
Fish aquatic toxicity - 0.4010 40.10%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.56% 91.11%
CHEMBL4040 P28482 MAP kinase ERK2 97.35% 83.82%
CHEMBL221 P23219 Cyclooxygenase-1 96.57% 90.17%
CHEMBL2581 P07339 Cathepsin D 96.23% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.79% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.89% 95.56%
CHEMBL2535 P11166 Glucose transporter 89.81% 98.75%
CHEMBL2321614 Q9NPC2 Potassium channel subfamily K member 9 86.90% 80.00%
CHEMBL3492 P49721 Proteasome Macropain subunit 86.60% 90.24%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.16% 99.23%
CHEMBL3902 P09211 Glutathione S-transferase Pi 86.16% 93.81%
CHEMBL4101 P17612 cAMP-dependent protein kinase alpha-catalytic subunit 84.96% 82.86%
CHEMBL3401 O75469 Pregnane X receptor 83.61% 94.73%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 82.74% 94.45%
CHEMBL3310 Q96DB2 Histone deacetylase 11 81.31% 88.56%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 81.24% 83.10%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 81.06% 95.50%
CHEMBL1781 P11387 DNA topoisomerase I 80.64% 97.00%

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.
Pentanema britannicum

Cross-Links

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PubChem 10096579
NPASS NPC109647
LOTUS LTS0052082
wikiData Q105163392