2-(4-oxo-1H-quinazolin-2-yl)-1H-indole-3-carbaldehyde

Details

• Internal ID: 0ee30456-183a-4264-ad80-c39a743a9771
• Taxonomy: Organoheterocyclic compounds > Diazanaphthalenes > Benzodiazines > Quinazolines
• IUPAC Name: 2-(4-oxo-1H-quinazolin-2-yl)-1H-indole-3-carbaldehyde
• InChI: InChI=1S/C17H11N3O2/c21-9-12-10-5-1-3-7-13(10)18-15(12)16-19-14-8-4-2-6-11(14)17(22)20-16/h1-9,18H,(H,19,20,22)
• InChI Key: ZDTNFKKWSCJPNF-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₁N₃O₂
• Molecular Weight: 289.29 g/mol
• Exact Mass: 289.085126602 g/mol
• Topological Polar Surface Area (TPSA): 74.30 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 2.88
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9966	99.66%
Caco-2	+	0.6796	67.96%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	+	0.6429	64.29%
Subcellular localzation	Mitochondria	0.8094	80.94%
OATP2B1 inhibitior	-	0.8585	85.85%
OATP1B1 inhibitior	+	0.8850	88.50%
OATP1B3 inhibitior	+	0.9528	95.28%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.7370	73.70%
P-glycoprotein inhibitior	-	0.7784	77.84%
P-glycoprotein substrate	-	0.9429	94.29%
CYP3A4 substrate	-	0.5457	54.57%
CYP2C9 substrate	-	0.6092	60.92%
CYP2D6 substrate	-	0.8903	89.03%
CYP3A4 inhibition	-	0.8000	80.00%
CYP2C9 inhibition	-	0.7608	76.08%
CYP2C19 inhibition	-	0.6991	69.91%
CYP2D6 inhibition	-	0.8070	80.70%
CYP1A2 inhibition	+	0.9408	94.08%
CYP2C8 inhibition	-	0.7403	74.03%
CYP inhibitory promiscuity	-	0.8755	87.55%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.6648	66.48%
Eye corrosion	-	0.9922	99.22%
Eye irritation	-	0.7108	71.08%
Skin irritation	-	0.8822	88.22%
Skin corrosion	-	0.9699	96.99%
Ames mutagenesis	+	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5800	58.00%
Micronuclear	+	0.9300	93.00%
Hepatotoxicity	+	0.6803	68.03%
skin sensitisation	-	0.9292	92.92%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.6778	67.78%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	+	0.6246	62.46%
Acute Oral Toxicity (c)	III	0.4570	45.70%
Estrogen receptor binding	+	0.8655	86.55%
Androgen receptor binding	+	0.7861	78.61%
Thyroid receptor binding	+	0.8057	80.57%
Glucocorticoid receptor binding	+	0.6461	64.61%
Aromatase binding	+	0.9266	92.66%
PPAR gamma	+	0.7247	72.47%
Honey bee toxicity	-	0.9038	90.38%
Biodegradation	-	0.9750	97.50%
Crustacea aquatic toxicity	+	0.5600	56.00%
Fish aquatic toxicity	-	0.3959	39.59%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	98.48%	95.56%
CHEMBL1829	O15379	Histone deacetylase 3	93.38%	95.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	92.64%	99.23%
CHEMBL2581	P07339	Cathepsin D	90.86%	98.95%
CHEMBL255	P29275	Adenosine A2b receptor	87.69%	98.59%
CHEMBL2708	Q16584	Mitogen-activated protein kinase kinase kinase 11	87.38%	81.14%
CHEMBL1937	Q92769	Histone deacetylase 2	87.36%	94.75%
CHEMBL3310	Q96DB2	Histone deacetylase 11	85.39%	88.56%
CHEMBL4145	Q9UKV0	Histone deacetylase 9	85.24%	85.49%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	84.65%	94.62%
CHEMBL3524	P56524	Histone deacetylase 4	84.61%	92.97%
CHEMBL5103	Q969S8	Histone deacetylase 10	84.08%	90.08%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.33%	91.11%
CHEMBL1868	P17948	Vascular endothelial growth factor receptor 1	81.59%	96.47%
CHEMBL1781	P11387	DNA topoisomerase I	80.28%	97.00%
CHEMBL2717	Q9HCR9	Phosphodiesterase 11A	80.28%	85.00%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	80.12%	96.67%

Plants that contains it

• Bouchardatia neurococca
• Derris taiwaniana

Cross-Links

• PubChem: 21576497
• NPASS: NPC88110
• LOTUS: LTS0091373
• wikiData: Q105372716