Pyrrolomycin F2b

Details

• Internal ID: 7a352bdd-cb08-4b4a-951d-319120245fe7
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Aryl-phenylketones
• IUPAC Name: (5-bromo-2-hydroxyphenyl)-(3,4-dibromo-5-chloro-1H-pyrrol-2-yl)methanone
• InChI: InChI=1S/C11H5Br3ClNO2/c12-4-1-2-6(17)5(3-4)10(18)9-7(13)8(14)11(15)16-9/h1-3,16-17H
• InChI Key: PEEAQGQIMNUWED-UHFFFAOYSA-N
• Popularity: 5 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₅Br₃ClNO₂
• Molecular Weight: 458.33 g/mol
• Exact Mass: 456.75384 g/mol
• Topological Polar Surface Area (TPSA): 53.10 Ų
• XlogP: 5.60
• Atomic LogP (AlogP): 4.89
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

• 88477-79-6
• CHEMBL4087261

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.6471	64.71%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.6777	67.77%
OATP2B1 inhibitior	-	0.8588	85.88%
OATP1B1 inhibitior	+	0.9470	94.70%
OATP1B3 inhibitior	+	0.9395	93.95%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.7319	73.19%
P-glycoprotein inhibitior	-	0.9325	93.25%
P-glycoprotein substrate	-	0.9737	97.37%
CYP3A4 substrate	-	0.5607	56.07%
CYP2C9 substrate	-	0.6189	61.89%
CYP2D6 substrate	-	0.8512	85.12%
CYP3A4 inhibition	-	0.7449	74.49%
CYP2C9 inhibition	-	0.7050	70.50%
CYP2C19 inhibition	-	0.5153	51.53%
CYP2D6 inhibition	-	0.8722	87.22%
CYP1A2 inhibition	+	0.8440	84.40%
CYP2C8 inhibition	+	0.5319	53.19%
CYP inhibitory promiscuity	+	0.5128	51.28%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7023	70.23%
Carcinogenicity (trinary)	Non-required	0.6206	62.06%
Eye corrosion	-	0.9747	97.47%
Eye irritation	+	0.7257	72.57%
Skin irritation	-	0.7584	75.84%
Skin corrosion	-	0.9537	95.37%
Ames mutagenesis	-	0.7600	76.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7767	77.67%
Micronuclear	+	0.7433	74.33%
Hepatotoxicity	+	0.8375	83.75%
skin sensitisation	-	0.7170	71.70%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	-	0.6500	65.00%
Nephrotoxicity	-	0.6501	65.01%
Acute Oral Toxicity (c)	III	0.5113	51.13%
Estrogen receptor binding	-	0.5275	52.75%
Androgen receptor binding	+	0.7565	75.65%
Thyroid receptor binding	+	0.6916	69.16%
Glucocorticoid receptor binding	+	0.8969	89.69%
Aromatase binding	+	0.8324	83.24%
PPAR gamma	+	0.8667	86.67%
Honey bee toxicity	-	0.9402	94.02%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5353	53.53%
Fish aquatic toxicity	+	0.7441	74.41%

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	97.73%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.82%	94.45%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	90.00%	99.15%
CHEMBL4208	P20618	Proteasome component C5	88.39%	90.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.18%	95.56%
CHEMBL3194	P02766	Transthyretin	86.02%	90.71%
CHEMBL3401	O75469	Pregnane X receptor	85.58%	94.73%
CHEMBL2292	Q13627	Dual-specificity tyrosine-phosphorylation regulated kinase 1A	84.11%	93.24%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.42%	94.00%
CHEMBL2535	P11166	Glucose transporter	82.76%	98.75%
CHEMBL240	Q12809	HERG	82.69%	89.76%
CHEMBL4617	P11086	Phenylethanolamine N-methyltransferase	82.10%	81.00%
CHEMBL2581	P07339	Cathepsin D	80.98%	98.95%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 102115511
• LOTUS: LTS0102874
• wikiData: Q105384196