1,1,3-Tris(3-indolyl)butane

Details

• Internal ID: 9b9fc538-21dd-4daf-833a-f27efb1d28d7
• Taxonomy: Organoheterocyclic compounds > Indoles and derivatives > Indoles > 3-alkylindoles
• IUPAC Name: 3-[4,4-bis(1H-indol-3-yl)butan-2-yl]-1H-indole
• InChI: InChI=1S/C28H25N3/c1-18(23-15-29-26-11-5-2-8-19(23)26)14-22(24-16-30-27-12-6-3-9-20(24)27)25-17-31-28-13-7-4-10-21(25)28/h2-13,15-18,22,29-31H,14H2,1H3
• InChI Key: VZRNUXXRMJEXEA-UHFFFAOYSA-N
• Popularity: 6 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₂₅N₃
• Molecular Weight: 403.50 g/mol
• Exact Mass: 403.204847810 g/mol
• Topological Polar Surface Area (TPSA): 47.40 Ų
• XlogP: 6.80
• Atomic LogP (AlogP): 7.46
• H-Bond Acceptor: 0
• H-Bond Donor: 3
• Rotatable Bonds: 5

Synonyms

• CHEMBL492612
• SCHEMBL17867279

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9949	99.49%
Caco-2	+	0.5120	51.20%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.4254	42.54%
OATP2B1 inhibitior	-	0.7250	72.50%
OATP1B1 inhibitior	+	0.9222	92.22%
OATP1B3 inhibitior	+	0.9540	95.40%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	+	0.9568	95.68%
P-glycoprotein inhibitior	+	0.7233	72.33%
P-glycoprotein substrate	-	0.7768	77.68%
CYP3A4 substrate	-	0.5935	59.35%
CYP2C9 substrate	-	0.8185	81.85%
CYP2D6 substrate	+	0.4080	40.80%
CYP3A4 inhibition	+	0.7850	78.50%
CYP2C9 inhibition	+	0.5946	59.46%
CYP2C19 inhibition	+	0.7734	77.34%
CYP2D6 inhibition	+	0.8235	82.35%
CYP1A2 inhibition	+	0.8672	86.72%
CYP2C8 inhibition	-	0.8733	87.33%
CYP inhibitory promiscuity	+	0.9181	91.81%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8500	85.00%
Carcinogenicity (trinary)	Non-required	0.5088	50.88%
Eye corrosion	-	0.9831	98.31%
Eye irritation	-	0.8438	84.38%
Skin irritation	-	0.6658	66.58%
Skin corrosion	-	0.9087	90.87%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.9051	90.51%
Micronuclear	+	0.7800	78.00%
Hepatotoxicity	+	0.5948	59.48%
skin sensitisation	-	0.8204	82.04%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.7889	78.89%
Mitochondrial toxicity	-	0.6500	65.00%
Nephrotoxicity	-	0.7889	78.89%
Acute Oral Toxicity (c)	III	0.6156	61.56%
Estrogen receptor binding	+	0.9506	95.06%
Androgen receptor binding	+	0.7328	73.28%
Thyroid receptor binding	+	0.7495	74.95%
Glucocorticoid receptor binding	+	0.7143	71.43%
Aromatase binding	+	0.8068	80.68%
PPAR gamma	+	0.7940	79.40%
Honey bee toxicity	-	0.9386	93.86%
Biodegradation	-	1.0000	100.00%
Crustacea aquatic toxicity	+	0.5900	59.00%
Fish aquatic toxicity	+	0.8546	85.46%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.58%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.04%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.50%	95.56%
CHEMBL3155	P34969	Serotonin 7 (5-HT7) receptor	91.33%	90.71%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	90.44%	94.62%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	87.89%	83.10%
CHEMBL2885	P07451	Carbonic anhydrase III	87.69%	87.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.10%	96.09%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	84.41%	94.08%
CHEMBL2996	Q05655	Protein kinase C delta	83.46%	97.79%
CHEMBL1907	P15144	Aminopeptidase N	83.14%	93.31%
CHEMBL2716	Q8WUI4	Histone deacetylase 7	82.73%	89.44%
CHEMBL3401	O75469	Pregnane X receptor	82.08%	94.73%
CHEMBL255	P29275	Adenosine A2b receptor	80.85%	98.59%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11774054
• LOTUS: LTS0199970
• wikiData: Q75066803