Metagenetriindole A

Details

• Internal ID: 9e805040-e26b-4fc3-ab93-329d61707d0a
• Taxonomy: Organoheterocyclic compounds > Indoles and derivatives > Indoles > 3-alkylindoles
• IUPAC Name: 1,2,2-tris(1H-indol-3-yl)ethanone
• InChI: InChI=1S/C26H19N3O/c30-26(21-15-29-24-12-6-3-9-18(21)24)25(19-13-27-22-10-4-1-7-16(19)22)20-14-28-23-11-5-2-8-17(20)23/h1-15,25,27-29H
• InChI Key: VKPHFVAPGSILPE-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₁₉N₃O
• Molecular Weight: 389.40 g/mol
• Exact Mass: 389.152812238 g/mol
• Topological Polar Surface Area (TPSA): 64.40 Ų
• XlogP: 5.30
• Atomic LogP (AlogP): 6.15
• H-Bond Acceptor: 1
• H-Bond Donor: 3
• Rotatable Bonds: 4

Synonyms

• 1,2,2-tris(1H-indol-3-yl)ethanone
• RefChem:156765
• 1-(1H-indol-2-yl)-2,2-bis(1H-indol-3-yl)ethanone
• SCHEMBL18622060
• CHEBI:212372
• 1,2,2-tri(1h-indol-3-yl) ethanone

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	-	0.5372	53.72%
Blood Brain Barrier	+	0.8129	81.29%
Human oral bioavailability	+	0.6857	68.57%
Subcellular localzation	Mitochondria	0.6986	69.86%
OATP2B1 inhibitior	-	0.8612	86.12%
OATP1B1 inhibitior	+	0.9408	94.08%
OATP1B3 inhibitior	+	0.9544	95.44%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.9203	92.03%
P-glycoprotein inhibitior	-	0.4503	45.03%
P-glycoprotein substrate	-	0.9285	92.85%
CYP3A4 substrate	-	0.5548	55.48%
CYP2C9 substrate	-	0.5646	56.46%
CYP2D6 substrate	-	0.8232	82.32%
CYP3A4 inhibition	+	0.5172	51.72%
CYP2C9 inhibition	+	0.5753	57.53%
CYP2C19 inhibition	+	0.6039	60.39%
CYP2D6 inhibition	+	0.6236	62.36%
CYP1A2 inhibition	+	0.9218	92.18%
CYP2C8 inhibition	-	0.8241	82.41%
CYP inhibitory promiscuity	+	0.8401	84.01%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.5673	56.73%
Eye corrosion	-	0.9868	98.68%
Eye irritation	-	0.7638	76.38%
Skin irritation	-	0.7043	70.43%
Skin corrosion	-	0.9815	98.15%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4725	47.25%
Micronuclear	+	0.8400	84.00%
Hepatotoxicity	+	0.5948	59.48%
skin sensitisation	-	0.9102	91.02%
Respiratory toxicity	-	0.6222	62.22%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	-	0.6750	67.50%
Nephrotoxicity	-	0.7072	70.72%
Acute Oral Toxicity (c)	III	0.5216	52.16%
Estrogen receptor binding	+	0.9155	91.55%
Androgen receptor binding	+	0.7658	76.58%
Thyroid receptor binding	+	0.7617	76.17%
Glucocorticoid receptor binding	+	0.8694	86.94%
Aromatase binding	+	0.8872	88.72%
PPAR gamma	+	0.8083	80.83%
Honey bee toxicity	-	0.9045	90.45%
Biodegradation	-	0.9750	97.50%
Crustacea aquatic toxicity	-	0.7300	73.00%
Fish aquatic toxicity	-	0.6058	60.58%

Targets

Proven Targets:

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	94.90%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.89%	95.56%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	90.99%	83.10%
CHEMBL2535	P11166	Glucose transporter	89.81%	98.75%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.80%	94.45%
CHEMBL2581	P07339	Cathepsin D	88.05%	98.95%
CHEMBL3310	Q96DB2	Histone deacetylase 11	87.71%	88.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.12%	96.09%
CHEMBL213	P08588	Beta-1 adrenergic receptor	83.57%	95.56%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	82.59%	94.62%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	81.97%	92.67%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 54769278
• LOTUS: LTS0209093
• wikiData: Q77558902