desformylflustrabromine-B

Details

• Internal ID: ab2786e0-ebd8-434f-acd3-f123de313463
• Taxonomy: Organoheterocyclic compounds > Indoles and derivatives > Tryptamines and derivatives
• IUPAC Name: 2-[6-bromo-1-(3-methylbut-2-enyl)indol-3-yl]-N-methylethanamine
• InChI: InChI=1S/C16H21BrN2/c1-12(2)7-9-19-11-13(6-8-18-3)15-5-4-14(17)10-16(15)19/h4-5,7,10-11,18H,6,8-9H2,1-3H3
• InChI Key: RIZGZSWDTUGJAE-UHFFFAOYSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₁BrN₂
• Molecular Weight: 321.25 g/mol
• Exact Mass: 320.08881 g/mol
• Topological Polar Surface Area (TPSA): 17.00 Ų
• XlogP: 4.10
• Atomic LogP (AlogP): 4.13
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 5

Synonyms

• Deformylflustrabromine B
• desformylflustrabromine-B
• BDBM50217054

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9896	98.96%
Caco-2	+	0.8754	87.54%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Lysosomes	0.6762	67.62%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9155	91.55%
OATP1B3 inhibitior	+	0.9430	94.30%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	+	0.6000	60.00%
BSEP inhibitior	+	0.5995	59.95%
P-glycoprotein inhibitior	-	0.7264	72.64%
P-glycoprotein substrate	+	0.5289	52.89%
CYP3A4 substrate	+	0.5247	52.47%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	+	0.4742	47.42%
CYP3A4 inhibition	-	0.9219	92.19%
CYP2C9 inhibition	-	0.8287	82.87%
CYP2C19 inhibition	-	0.7675	76.75%
CYP2D6 inhibition	-	0.7225	72.25%
CYP1A2 inhibition	-	0.5264	52.64%
CYP2C8 inhibition	-	0.6479	64.79%
CYP inhibitory promiscuity	-	0.7182	71.82%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8822	88.22%
Carcinogenicity (trinary)	Non-required	0.6554	65.54%
Eye corrosion	-	0.9851	98.51%
Eye irritation	-	0.9558	95.58%
Skin irritation	-	0.7180	71.80%
Skin corrosion	-	0.8203	82.03%
Ames mutagenesis	+	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7622	76.22%
Micronuclear	-	0.5700	57.00%
Hepatotoxicity	+	0.5125	51.25%
skin sensitisation	-	0.7867	78.67%
Respiratory toxicity	+	0.7000	70.00%
Reproductive toxicity	+	0.8333	83.33%
Mitochondrial toxicity	+	0.9250	92.50%
Nephrotoxicity	-	0.8413	84.13%
Acute Oral Toxicity (c)	III	0.6031	60.31%
Estrogen receptor binding	+	0.7742	77.42%
Androgen receptor binding	+	0.5506	55.06%
Thyroid receptor binding	+	0.7113	71.13%
Glucocorticoid receptor binding	+	0.6614	66.14%
Aromatase binding	+	0.7358	73.58%
PPAR gamma	+	0.8472	84.72%
Honey bee toxicity	-	0.8982	89.82%
Biodegradation	-	0.9500	95.00%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.9420	94.20%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL240	Q12809	HERG	96.70%	89.76%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.37%	96.09%
CHEMBL2581	P07339	Cathepsin D	95.21%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.88%	91.11%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	93.09%	89.62%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.46%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	89.31%	94.73%
CHEMBL3959	P16083	Quinone reductase 2	84.82%	89.49%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.72%	95.56%
CHEMBL3192	Q9BY41	Histone deacetylase 8	84.29%	93.99%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.83%	86.33%
CHEMBL235	P37231	Peroxisome proliferator-activated receptor gamma	82.80%	95.39%
CHEMBL2292	Q13627	Dual-specificity tyrosine-phosphorylation regulated kinase 1A	82.73%	93.24%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	82.63%	85.30%
CHEMBL1937	Q92769	Histone deacetylase 2	81.47%	94.75%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.17%	89.00%
CHEMBL255	P29275	Adenosine A2b receptor	80.94%	98.59%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10471289
• LOTUS: LTS0238932
• wikiData: Q105237306