6-Hydroxy-6-(2-oxodecyl)indolo[2,1-b]quinazolin-12-one

Details

• Internal ID: ab24a18a-2633-4b63-a14b-c4b854f391b7
• Taxonomy: Organoheterocyclic compounds > Diazanaphthalenes > Benzodiazines > Quinazolines > Indoloquinazolines
• IUPAC Name: 6-hydroxy-6-(2-oxodecyl)indolo[2,1-b]quinazolin-12-one
• InChI: InChI=1S/C25H28N2O3/c1-2-3-4-5-6-7-12-18(28)17-25(30)20-14-9-11-16-22(20)27-23(29)19-13-8-10-15-21(19)26-24(25)27/h8-11,13-16,30H,2-7,12,17H2,1H3
• InChI Key: FVKQQBYLKYVOGQ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₂₈N₂O₃
• Molecular Weight: 404.50 g/mol
• Exact Mass: 404.20999276 g/mol
• Topological Polar Surface Area (TPSA): 70.00 Ų
• XlogP: 5.10
• Atomic LogP (AlogP): 4.64
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 9

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9939	99.39%
Caco-2	-	0.6787	67.87%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.7578	75.78%
OATP2B1 inhibitior	-	0.8571	85.71%
OATP1B1 inhibitior	+	0.8448	84.48%
OATP1B3 inhibitior	+	0.9408	94.08%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.6322	63.22%
BSEP inhibitior	+	0.9552	95.52%
P-glycoprotein inhibitior	+	0.7697	76.97%
P-glycoprotein substrate	-	0.6360	63.60%
CYP3A4 substrate	+	0.6256	62.56%
CYP2C9 substrate	-	0.6027	60.27%
CYP2D6 substrate	-	0.8654	86.54%
CYP3A4 inhibition	-	0.6330	63.30%
CYP2C9 inhibition	-	0.7287	72.87%
CYP2C19 inhibition	-	0.6032	60.32%
CYP2D6 inhibition	-	0.8475	84.75%
CYP1A2 inhibition	-	0.5356	53.56%
CYP2C8 inhibition	+	0.6580	65.80%
CYP inhibitory promiscuity	-	0.5146	51.46%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.5669	56.69%
Eye corrosion	-	0.9890	98.90%
Eye irritation	-	0.9703	97.03%
Skin irritation	-	0.8154	81.54%
Skin corrosion	-	0.9281	92.81%
Ames mutagenesis	-	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6570	65.70%
Micronuclear	+	0.7700	77.00%
Hepatotoxicity	+	0.6230	62.30%
skin sensitisation	-	0.8724	87.24%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	+	0.8556	85.56%
Mitochondrial toxicity	+	0.8375	83.75%
Nephrotoxicity	-	0.5921	59.21%
Acute Oral Toxicity (c)	III	0.5514	55.14%
Estrogen receptor binding	+	0.6070	60.70%
Androgen receptor binding	-	0.5431	54.31%
Thyroid receptor binding	+	0.5680	56.80%
Glucocorticoid receptor binding	+	0.6943	69.43%
Aromatase binding	+	0.7696	76.96%
PPAR gamma	+	0.8057	80.57%
Honey bee toxicity	-	0.9703	97.03%
Biodegradation	-	0.9500	95.00%
Crustacea aquatic toxicity	+	0.6700	67.00%
Fish aquatic toxicity	+	0.8870	88.70%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.71%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	96.20%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.57%	86.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.80%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.58%	99.17%
CHEMBL230	P35354	Cyclooxygenase-2	92.84%	89.63%
CHEMBL1781	P11387	DNA topoisomerase I	92.83%	97.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.25%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.18%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	90.55%	83.82%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	88.64%	92.08%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	87.39%	94.62%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	86.56%	92.67%
CHEMBL3192	Q9BY41	Histone deacetylase 8	86.11%	93.99%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	83.71%	85.94%
CHEMBL5805	Q9NR97	Toll-like receptor 8	82.35%	96.25%

Plants that contains it

• Phaius mishmensis

Cross-Links

• PubChem: 24970646
• NPASS: NPC475607
• ChEMBL: CHEMBL509181