6,7-dibromo-4-oxo-1H-quinoline-2-carboxylic acid

Details

• Internal ID: 1ba219f8-3814-48ce-98d4-0cfc29070d48
• Taxonomy: Organoheterocyclic compounds > Quinolines and derivatives > Quinoline carboxylic acids
• IUPAC Name: 6,7-dibromo-4-oxo-1H-quinoline-2-carboxylic acid
• SMILES (Canonical): C1=C2C(=CC(=C1Br)Br)NC(=CC2=O)C(=O)O
• SMILES (Isomeric): C1=C2C(=CC(=C1Br)Br)NC(=CC2=O)C(=O)O
• InChI: InChI=1S/C10H5Br2NO3/c11-5-1-4-7(2-6(5)12)13-8(10(15)16)3-9(4)14/h1-3H,(H,13,14)(H,15,16)
• InChI Key: WHRFFBWANBDQJV-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₅Br₂NO₃
• Molecular Weight: 346.96 g/mol
• Exact Mass: 346.86157 g/mol
• Topological Polar Surface Area (TPSA): 66.40 Ų
• XlogP: 2.70
• Atomic LogP (AlogP): 2.75
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9865	98.65%
Caco-2	-	0.6105	61.05%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.5623	56.23%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9308	93.08%
OATP1B3 inhibitior	+	0.9561	95.61%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.8293	82.93%
P-glycoprotein inhibitior	-	0.9760	97.60%
P-glycoprotein substrate	-	0.9682	96.82%
CYP3A4 substrate	-	0.6830	68.30%
CYP2C9 substrate	-	0.6254	62.54%
CYP2D6 substrate	-	0.8988	89.88%
CYP3A4 inhibition	-	0.9527	95.27%
CYP2C9 inhibition	-	0.7758	77.58%
CYP2C19 inhibition	-	0.8557	85.57%
CYP2D6 inhibition	-	0.8975	89.75%
CYP1A2 inhibition	-	0.5759	57.59%
CYP2C8 inhibition	-	0.9086	90.86%
CYP inhibitory promiscuity	-	0.9275	92.75%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8027	80.27%
Carcinogenicity (trinary)	Non-required	0.6034	60.34%
Eye corrosion	-	0.9921	99.21%
Eye irritation	+	0.9784	97.84%
Skin irritation	-	0.7833	78.33%
Skin corrosion	-	0.9750	97.50%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.9056	90.56%
Micronuclear	+	0.8574	85.74%
Hepatotoxicity	+	0.7178	71.78%
skin sensitisation	-	0.8893	88.93%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	+	0.6222	62.22%
Mitochondrial toxicity	-	0.5250	52.50%
Nephrotoxicity	-	0.7106	71.06%
Acute Oral Toxicity (c)	III	0.5926	59.26%
Estrogen receptor binding	-	0.7232	72.32%
Androgen receptor binding	-	0.5108	51.08%
Thyroid receptor binding	-	0.5505	55.05%
Glucocorticoid receptor binding	+	0.7157	71.57%
Aromatase binding	-	0.6274	62.74%
PPAR gamma	+	0.5452	54.52%
Honey bee toxicity	-	0.9642	96.42%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.7800	78.00%
Fish aquatic toxicity	+	0.9085	90.85%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.03%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.01%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.21%	95.56%
CHEMBL2581	P07339	Cathepsin D	85.73%	98.95%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	84.51%	93.00%
CHEMBL2535	P11166	Glucose transporter	83.81%	98.75%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.02%	99.23%
CHEMBL1937	Q92769	Histone deacetylase 2	80.42%	94.75%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 46938557
• LOTUS: LTS0240598
• wikiData: Q105305752