PlantaeDB Logo
Login Sign-up

bacillamide C

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 f30af88a-2f36-4d25-b076-1f0dedde87b2
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > Indoles > 3-alkylindoles
IUPAC Name 2-[(1R)-1-acetamidoethyl]-N-[2-(1H-indol-3-yl)ethyl]-1,3-thiazole-4-carboxamide
SMILES (Canonical) CC(C1=NC(=CS1)C(=O)NCCC2=CNC3=CC=CC=C32)NC(=O)C
SMILES (Isomeric) C[C@H](C1=NC(=CS1)C(=O)NCCC2=CNC3=CC=CC=C32)NC(=O)C
InChI InChI=1S/C18H20N4O2S/c1-11(21-12(2)23)18-22-16(10-25-18)17(24)19-8-7-13-9-20-15-6-4-3-5-14(13)15/h3-6,9-11,20H,7-8H2,1-2H3,(H,19,24)(H,21,23)/t11-/m1/s1
InChI Key NNOWKGATWUOFNF-LLVKDONJSA-N
Popularity 7 references in papers

Physical and Chemical Properties

Top
Molecular Formula C18H20N4O2S
Molecular Weight 356.40 g/mol
Exact Mass 356.13069707 g/mol
Topological Polar Surface Area (TPSA) 115.00 Ų
XlogP 2.20
Atomic LogP (AlogP) 2.79
H-Bond Acceptor 4
H-Bond Donor 3
Rotatable Bonds 6

Synonyms

Top
CHEMBL254805
2-[(1R)-1-acetamidoethyl]-N-[2-(1H-indol-3-yl)ethyl]-1,3-thiazole-4-carboxamide

2D Structure

Top
2D Structure of bacillamide C

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9882 98.82%
Caco-2 - 0.8374 83.74%
Blood Brain Barrier + 0.7750 77.50%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.5483 54.83%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9217 92.17%
OATP1B3 inhibitior + 0.9453 94.53%
MATE1 inhibitior - 0.8609 86.09%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior + 0.7861 78.61%
P-glycoprotein inhibitior - 0.6303 63.03%
P-glycoprotein substrate + 0.7731 77.31%
CYP3A4 substrate + 0.6037 60.37%
CYP2C9 substrate - 0.5595 55.95%
CYP2D6 substrate - 0.8491 84.91%
CYP3A4 inhibition + 0.5947 59.47%
CYP2C9 inhibition - 0.6258 62.58%
CYP2C19 inhibition + 0.6824 68.24%
CYP2D6 inhibition - 0.9259 92.59%
CYP1A2 inhibition + 0.8195 81.95%
CYP2C8 inhibition - 0.7369 73.69%
CYP inhibitory promiscuity + 0.8036 80.36%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9000 90.00%
Carcinogenicity (trinary) Non-required 0.6882 68.82%
Eye corrosion - 0.9920 99.20%
Eye irritation - 0.9950 99.50%
Skin irritation - 0.7877 78.77%
Skin corrosion - 0.9257 92.57%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8325 83.25%
Micronuclear + 0.5600 56.00%
Hepatotoxicity - 0.5422 54.22%
skin sensitisation - 0.8879 88.79%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.7750 77.50%
Nephrotoxicity - 0.8423 84.23%
Acute Oral Toxicity (c) III 0.6436 64.36%
Estrogen receptor binding + 0.6637 66.37%
Androgen receptor binding - 0.5292 52.92%
Thyroid receptor binding + 0.5816 58.16%
Glucocorticoid receptor binding - 0.5186 51.86%
Aromatase binding - 0.5000 50.00%
PPAR gamma + 0.6805 68.05%
Honey bee toxicity - 0.9128 91.28%
Biodegradation - 0.9500 95.00%
Crustacea aquatic toxicity - 0.7200 72.00%
Fish aquatic toxicity - 0.7277 72.77%

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
CHEMBL1914 P06276 Butyrylcholinesterase 98.82% 95.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.45% 91.11%
CHEMBL2581 P07339 Cathepsin D 97.87% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.97% 96.09%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 93.92% 83.10%
CHEMBL255 P29275 Adenosine A2b receptor 92.78% 98.59%
CHEMBL4225 P49760 Dual specificity protein kinase CLK2 92.56% 80.96%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 92.53% 99.23%
CHEMBL3401 O75469 Pregnane X receptor 91.65% 94.73%
CHEMBL2535 P11166 Glucose transporter 90.70% 98.75%
CHEMBL3310 Q96DB2 Histone deacetylase 11 90.56% 88.56%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 88.69% 96.39%
CHEMBL230 P35354 Cyclooxygenase-2 88.10% 89.63%
CHEMBL1937 Q92769 Histone deacetylase 2 88.10% 94.75%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 87.99% 93.10%
CHEMBL3959 P16083 Quinone reductase 2 87.89% 89.49%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 87.30% 92.62%
CHEMBL5261 Q7L7X3 Serine/threonine-protein kinase TAO1 86.13% 89.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.20% 95.56%
CHEMBL2885 P07451 Carbonic anhydrase III 84.87% 87.45%
CHEMBL4208 P20618 Proteasome component C5 83.69% 90.00%
CHEMBL1255126 O15151 Protein Mdm4 83.10% 90.20%
CHEMBL1293294 P51151 Ras-related protein Rab-9A 82.84% 87.67%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 82.39% 94.45%
CHEMBL5285 Q99683 Mitogen-activated protein kinase kinase kinase 5 82.24% 92.26%
CHEMBL3524 P56524 Histone deacetylase 4 82.17% 92.97%
CHEMBL4531 P17931 Galectin-3 81.50% 96.90%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.45% 94.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.24% 96.90%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 81.19% 93.03%
CHEMBL5028 O14672 ADAM10 81.08% 97.50%
CHEMBL3055 P50613 Cyclin-dependent kinase 7 80.39% 81.88%
CHEMBL5701 Q9H2K8 Serine/threonine-protein kinase TAO3 80.39% 96.67%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 80.31% 96.67%

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 24178996
LOTUS LTS0182322
wikiData Q77425158