Quindolinone

Details

• Internal ID: 5def5dbd-6123-4def-a88a-0b20b36d5e9b
• Taxonomy: Organoheterocyclic compounds > Indoles and derivatives
• IUPAC Name: indolo[3,2-b]quinolin-1-one
• InChI: InChI=1S/C15H8N2O/c18-14-7-3-6-12-10(14)8-13-15(17-12)9-4-1-2-5-11(9)16-13/h1-8H
• InChI Key: WNGQITNDOADVRJ-UHFFFAOYSA-N
• Popularity: 7 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₈N₂O
• Molecular Weight: 232.24 g/mol
• Exact Mass: 232.063662883 g/mol
• Topological Polar Surface Area (TPSA): 41.80 Ų
• XlogP: 1.40
• Atomic LogP (AlogP): 1.55
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9968	99.68%
Caco-2	+	0.7281	72.81%
Blood Brain Barrier	+	0.7879	78.79%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Mitochondria	0.5339	53.39%
OATP2B1 inhibitior	-	0.8589	85.89%
OATP1B1 inhibitior	+	0.9333	93.33%
OATP1B3 inhibitior	+	0.9490	94.90%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.6733	67.33%
P-glycoprotein inhibitior	-	0.8735	87.35%
P-glycoprotein substrate	-	0.8750	87.50%
CYP3A4 substrate	+	0.5142	51.42%
CYP2C9 substrate	-	0.8000	80.00%
CYP2D6 substrate	-	0.8704	87.04%
CYP3A4 inhibition	-	0.6498	64.98%
CYP2C9 inhibition	-	0.6692	66.92%
CYP2C19 inhibition	-	0.5983	59.83%
CYP2D6 inhibition	-	0.6861	68.61%
CYP1A2 inhibition	+	0.9034	90.34%
CYP2C8 inhibition	-	0.7592	75.92%
CYP inhibitory promiscuity	+	0.9112	91.12%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.5596	55.96%
Eye corrosion	-	0.9827	98.27%
Eye irritation	+	0.5934	59.34%
Skin irritation	-	0.7033	70.33%
Skin corrosion	-	0.9495	94.95%
Ames mutagenesis	+	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8087	80.87%
Micronuclear	+	0.7700	77.00%
Hepatotoxicity	+	0.6803	68.03%
skin sensitisation	-	0.7900	79.00%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	+	0.6222	62.22%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	+	0.7561	75.61%
Acute Oral Toxicity (c)	III	0.5872	58.72%
Estrogen receptor binding	+	0.9326	93.26%
Androgen receptor binding	+	0.7345	73.45%
Thyroid receptor binding	+	0.8061	80.61%
Glucocorticoid receptor binding	+	0.9105	91.05%
Aromatase binding	+	0.9493	94.93%
PPAR gamma	+	0.8527	85.27%
Honey bee toxicity	-	0.8363	83.63%
Biodegradation	-	0.9500	95.00%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	+	0.7020	70.20%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	92.69%	96.67%
CHEMBL4040	P28482	MAP kinase ERK2	91.03%	83.82%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	91.01%	82.69%
CHEMBL2581	P07339	Cathepsin D	89.39%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.24%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.82%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.86%	99.23%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.15%	94.00%
CHEMBL1937	Q92769	Histone deacetylase 2	81.22%	94.75%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	80.52%	97.33%

Plants that contains it

• Cryptolepis sanguinolenta
• Sida acuta

Cross-Links

• PubChem: 129686415
• LOTUS: LTS0258748
• wikiData: Q104399166