7-Chlorokynurenic acid

Details

• Internal ID: 5b1d4df9-86a9-443d-842b-84fd603618af
• Taxonomy: Organoheterocyclic compounds > Quinolines and derivatives > Quinoline carboxylic acids
• IUPAC Name: 7-chloro-4-oxo-1H-quinoline-2-carboxylic acid
• InChI: InChI=1S/C10H6ClNO3/c11-5-1-2-6-7(3-5)12-8(10(14)15)4-9(6)13/h1-4H,(H,12,13)(H,14,15)
• InChI Key: UAWVRVFHMOSAPU-UHFFFAOYSA-N
• Popularity: 256 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₆ClNO₃
• Molecular Weight: 223.61 g/mol
• Exact Mass: 223.0036207 g/mol
• Topological Polar Surface Area (TPSA): 66.40 Ų
• XlogP: 1.90
• Atomic LogP (AlogP): 1.88
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

• 18000-24-3
• 7-Chloro-4-hydroxyquinoline-2-carboxylic acid
• 7-CKA
• 7-Cl-KYNA
• 7-chloro-4-hydroxy-2-carboxyquinoline
• 2-Quinolinecarboxylic acid, 7-chloro-4-hydroxy-
• 7CKA
• NSC-149792
• Kynurenic acid, 7-chloro-
• 7-chloro-4-oxo-1,4-dihydroquinoline-2-carboxylic acid
• CHEMBL311389
• S7936QON2K
• 77474-31-8
• CHEBI:63965
• 7-chloro-4-oxo-1H-quinoline-2-carboxylic acid
• MFCD00069227
• 7-Chloro-kynurenic acid
• SR-01000076227
• EINECS 241-913-6
• NSC 149792
• UNII-S7936QON2K
• Ageloline A
• CKA
• 7-chlorokynurenic-acid
• Spectrum_001451
• Tocris-0237
• SpecPlus_000720
• Lopac-C-121
• Spectrum2_001470
• Spectrum3_001942
• Spectrum4_000084
• Spectrum5_001162
• Biomol-NT_000199
• Lopac0_000362
• BSPBio_003542
• KBioGR_000348
• KBioSS_001931
• DivK1c_006816
• SCHEMBL157187
• SPECTRUM1502059
• SPBio_001399
• 7-Chlorokynurenic acid, 97%
• BPBio1_001230
• DTXSID7042568
• KBio1_001760
• KBio2_001931
• KBio2_004499
• KBio2_007067
• KBio3_002826
• HMS3266C21
• HMS3411C11
• HMS3675C11
• BDBM50005001
• CCG-39180
• NSC149792
• AKOS023250576
• SB21215
• NCGC00015183-01
• NCGC00015183-02
• NCGC00015183-03
• NCGC00015183-04
• NCGC00015183-05
• NCGC00015183-06
• NCGC00015183-07
• NCGC00024511-01
• NCGC00024511-02
• NCGC00024511-03
• NCGC00024511-04
• NCGC00024511-05
• NCGC00024511-06
• AS-52646
• PD022025
• SY097385
• HY-100811
• C-121
• CS-0020453
• EU-0100362
• FT-0705682
• 2-Quinolinecarboxylicacid,7-chloro-4-hydroxy-
• 7-Chloro-4-hydroxy-quinoline-2-carboxylic acid
• P15444
• J-011490
• SR-01000076227-1
• SR-01000076227-3
• 7-chloro-4-oxo-1,4-dihydroquinoline-2-carboxylicacid
• BRD-K84214706-001-03-2
• BRD-K84214706-001-04-0
• Q15634175
• 7-Chloro-4-oxo-1,4-dihydro-quinoline-2-carboxylic acid
• 7-Chloro-4-hydroxy-quinoline-2-carboxylic acid (7-chloro-kynurenate)

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9900	99.00%
Caco-2	+	0.5706	57.06%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	+	0.7000	70.00%
Subcellular localzation	Mitochondria	0.5811	58.11%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9209	92.09%
OATP1B3 inhibitior	+	0.9584	95.84%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.8393	83.93%
P-glycoprotein inhibitior	-	0.9773	97.73%
P-glycoprotein substrate	-	0.9706	97.06%
CYP3A4 substrate	-	0.5619	56.19%
CYP2C9 substrate	-	0.6183	61.83%
CYP2D6 substrate	-	0.9080	90.80%
CYP3A4 inhibition	-	0.9783	97.83%
CYP2C9 inhibition	-	0.9451	94.51%
CYP2C19 inhibition	-	0.9488	94.88%
CYP2D6 inhibition	-	0.9230	92.30%
CYP1A2 inhibition	-	0.9045	90.45%
CYP2C8 inhibition	-	0.8125	81.25%
CYP inhibitory promiscuity	-	0.9714	97.14%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7440	74.40%
Carcinogenicity (trinary)	Non-required	0.6024	60.24%
Eye corrosion	-	0.9923	99.23%
Eye irritation	+	0.9391	93.91%
Skin irritation	-	0.7762	77.62%
Skin corrosion	-	0.9722	97.22%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.9461	94.61%
Micronuclear	+	0.7400	74.00%
Hepatotoxicity	+	0.8250	82.50%
skin sensitisation	-	0.9074	90.74%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	+	0.6222	62.22%
Mitochondrial toxicity	-	0.6000	60.00%
Nephrotoxicity	+	0.5115	51.15%
Acute Oral Toxicity (c)	III	0.6126	61.26%
Estrogen receptor binding	-	0.6320	63.20%
Androgen receptor binding	+	0.5799	57.99%
Thyroid receptor binding	-	0.5942	59.42%
Glucocorticoid receptor binding	+	0.7352	73.52%
Aromatase binding	+	0.6020	60.20%
PPAR gamma	+	0.7800	78.00%
Honey bee toxicity	-	0.9595	95.95%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.7109	71.09%
Fish aquatic toxicity	+	0.8096	80.96%

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	98.50%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.93%	91.11%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	90.38%	86.92%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.11%	95.56%
CHEMBL3202	P48147	Prolyl endopeptidase	87.01%	90.65%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	86.96%	91.71%
CHEMBL213	P08588	Beta-1 adrenergic receptor	84.42%	95.56%
CHEMBL2581	P07339	Cathepsin D	83.95%	98.95%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	83.72%	94.62%
CHEMBL245	P20309	Muscarinic acetylcholine receptor M3	80.75%	97.53%
CHEMBL4208	P20618	Proteasome component C5	80.75%	90.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 1884
• LOTUS: LTS0167916
• wikiData: Q15634175