(2S)-3-(5,7-diiodo-1H-indol-3-yl)-2-(trimethylazaniumyl)propanoate

Details

• Internal ID: f43aede4-652a-46e9-880c-d27309caec66
• Taxonomy: Alkaloids and derivatives
• IUPAC Name: (2S)-3-(5,7-diiodo-1H-indol-3-yl)-2-(trimethylazaniumyl)propanoate
• InChI: InChI=1S/C14H16I2N2O2/c1-18(2,3)12(14(19)20)4-8-7-17-13-10(8)5-9(15)6-11(13)16/h5-7,12,17H,4H2,1-3H3/t12-/m0/s1
• InChI Key: CVQQDMZIGZCVDM-LBPRGKRZSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₆I₂N₂O₂
• Molecular Weight: 498.10 g/mol
• Exact Mass: 497.93012 g/mol
• Topological Polar Surface Area (TPSA): 55.90 Ų
• XlogP: 3.90
• Atomic LogP (AlogP): 1.74
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6258	62.58%
Caco-2	-	0.5459	54.59%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Lysosomes	0.5812	58.12%
OATP2B1 inhibitior	-	0.8598	85.98%
OATP1B1 inhibitior	+	0.9053	90.53%
OATP1B3 inhibitior	+	0.9411	94.11%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	-	0.6284	62.84%
P-glycoprotein inhibitior	-	0.9652	96.52%
P-glycoprotein substrate	-	0.6919	69.19%
CYP3A4 substrate	-	0.5168	51.68%
CYP2C9 substrate	-	0.8030	80.30%
CYP2D6 substrate	-	0.8088	80.88%
CYP3A4 inhibition	-	0.8694	86.94%
CYP2C9 inhibition	-	0.8341	83.41%
CYP2C19 inhibition	-	0.7029	70.29%
CYP2D6 inhibition	-	0.8683	86.83%
CYP1A2 inhibition	-	0.5824	58.24%
CYP2C8 inhibition	-	0.7401	74.01%
CYP inhibitory promiscuity	-	0.7148	71.48%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8300	83.00%
Carcinogenicity (trinary)	Non-required	0.6500	65.00%
Eye corrosion	-	0.9846	98.46%
Eye irritation	-	0.9544	95.44%
Skin irritation	-	0.7672	76.72%
Skin corrosion	-	0.9046	90.46%
Ames mutagenesis	-	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6307	63.07%
Micronuclear	+	0.6900	69.00%
Hepatotoxicity	-	0.6541	65.41%
skin sensitisation	-	0.8431	84.31%
Respiratory toxicity	+	0.7000	70.00%
Reproductive toxicity	+	0.8111	81.11%
Mitochondrial toxicity	+	0.8250	82.50%
Nephrotoxicity	-	0.6516	65.16%
Acute Oral Toxicity (c)	III	0.4902	49.02%
Estrogen receptor binding	+	0.5364	53.64%
Androgen receptor binding	-	0.5844	58.44%
Thyroid receptor binding	-	0.5625	56.25%
Glucocorticoid receptor binding	-	0.5208	52.08%
Aromatase binding	-	0.5701	57.01%
PPAR gamma	+	0.6670	66.70%
Honey bee toxicity	-	0.8862	88.62%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.6049	60.49%
Fish aquatic toxicity	+	0.8958	89.58%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.37%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	92.62%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.04%	91.11%
CHEMBL2581	P07339	Cathepsin D	90.47%	98.95%
CHEMBL2535	P11166	Glucose transporter	88.92%	98.75%
CHEMBL213	P08588	Beta-1 adrenergic receptor	88.67%	95.56%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.60%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.50%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.86%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	83.05%	94.73%
CHEMBL255	P29275	Adenosine A2b receptor	81.81%	98.59%
CHEMBL4208	P20618	Proteasome component C5	80.07%	90.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10481021
• LOTUS: LTS0017364
• wikiData: Q104970944