3-Quinolinecarboxamide

Details

• Internal ID: a0928ead-ee1d-4a20-94d3-0d9e78aded46
• Taxonomy: Organoheterocyclic compounds > Quinolines and derivatives > Quinoline carboxamides > Quinoline-3-carboxamides
• IUPAC Name: quinoline-3-carboxamide
• InChI: InChI=1S/C10H8N2O/c11-10(13)8-5-7-3-1-2-4-9(7)12-6-8/h1-6H,(H2,11,13)
• InChI Key: BLTDCIWCFCUQCB-UHFFFAOYSA-N
• Popularity: 132 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₈N₂O
• Molecular Weight: 172.18 g/mol
• Exact Mass: 172.063662883 g/mol
• Topological Polar Surface Area (TPSA): 56.00 Ų
• XlogP: 1.10
• Atomic LogP (AlogP): 1.33
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

• 6480-67-7
• 3-Quinolinecarboxamide
• 3-quinoline-carboxamide
• quinoline 3-carboxamide
• SCHEMBL23372
• CHEMBL216226
• BDBM60924
• DTXSID90574189
• BLTDCIWCFCUQCB-UHFFFAOYSA-N
• MFCD01366544
• SB68370
• BS-29856
• CS-0209235
• E83240
• A929404
• Z1222423508

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9961	99.61%
Caco-2	+	0.8842	88.42%
Blood Brain Barrier	+	0.9750	97.50%
Human oral bioavailability	+	0.6429	64.29%
Subcellular localzation	Lysosomes	0.4333	43.33%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9728	97.28%
OATP1B3 inhibitior	+	0.9580	95.80%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.7724	77.24%
P-glycoprotein inhibitior	-	0.9758	97.58%
P-glycoprotein substrate	-	0.9765	97.65%
CYP3A4 substrate	-	0.6994	69.94%
CYP2C9 substrate	-	0.8127	81.27%
CYP2D6 substrate	-	0.8747	87.47%
CYP3A4 inhibition	-	0.7228	72.28%
CYP2C9 inhibition	-	0.8229	82.29%
CYP2C19 inhibition	-	0.6266	62.66%
CYP2D6 inhibition	-	0.8356	83.56%
CYP1A2 inhibition	+	0.7691	76.91%
CYP2C8 inhibition	+	0.5369	53.69%
CYP inhibitory promiscuity	-	0.5971	59.71%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7900	79.00%
Carcinogenicity (trinary)	Non-required	0.5889	58.89%
Eye corrosion	-	0.9962	99.62%
Eye irritation	+	0.7311	73.11%
Skin irritation	-	0.5582	55.82%
Skin corrosion	-	0.9827	98.27%
Ames mutagenesis	-	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5936	59.36%
Micronuclear	+	0.7300	73.00%
Hepatotoxicity	+	0.8875	88.75%
skin sensitisation	-	0.8730	87.30%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	+	0.7111	71.11%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	-	0.5795	57.95%
Acute Oral Toxicity (c)	III	0.8212	82.12%
Estrogen receptor binding	-	0.6790	67.90%
Androgen receptor binding	-	0.7904	79.04%
Thyroid receptor binding	-	0.5990	59.90%
Glucocorticoid receptor binding	+	0.6438	64.38%
Aromatase binding	+	0.7926	79.26%
PPAR gamma	-	0.6358	63.58%
Honey bee toxicity	-	0.9619	96.19%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6900	69.00%
Fish aquatic toxicity	-	0.8642	86.42%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.75%	86.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.86%	91.11%
CHEMBL3902	P09211	Glutathione S-transferase Pi	89.23%	93.81%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	85.53%	87.67%
CHEMBL2535	P11166	Glucose transporter	85.48%	98.75%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.89%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.84%	99.17%
CHEMBL4208	P20618	Proteasome component C5	84.58%	90.00%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	84.24%	89.67%
CHEMBL2243	O00519	Anandamide amidohydrolase	84.07%	97.53%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	82.62%	81.11%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	80.70%	94.62%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.42%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	80.20%	94.73%

Plants that contains it

• Peganum nigellastrum

Cross-Links

• PubChem: 15561101
• LOTUS: LTS0223166
• wikiData: Q82463148