Tryptoquivaline Q

Details

• Internal ID: 09fa8232-9358-4f82-aa1d-8183740ff6b7
• Taxonomy: Organoheterocyclic compounds > Diazanaphthalenes > Benzodiazines > Quinazolines
• IUPAC Name: 3-[(3aR,4S)-4-hydroxy-2,2-dimethyl-1-oxo-3,3a-dihydroimidazo[1,2-a]indol-4-yl]-2-(4-oxoquinazolin-3-yl)propanoic acid
• InChI: InChI=1S/C23H22N4O5/c1-22(2)21(31)27-16-10-6-4-8-14(16)23(32,20(27)25-22)11-17(19(29)30)26-12-24-15-9-5-3-7-13(15)18(26)28/h3-10,12,17,20,25,32H,11H2,1-2H3,(H,29,30)/t17?,20-,23+/m1/s1
• InChI Key: BMFPATPGMGPSGR-KLXHUVPASA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₂₂N₄O₅
• Molecular Weight: 434.40 g/mol
• Exact Mass: 434.15901982 g/mol
• Topological Polar Surface Area (TPSA): 123.00 Ų
• XlogP: -1.50
• Atomic LogP (AlogP): 1.35
• H-Bond Acceptor: 7
• H-Bond Donor: 3
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9375	93.75%
Caco-2	-	0.7808	78.08%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.5739	57.39%
OATP2B1 inhibitior	-	0.8560	85.60%
OATP1B1 inhibitior	+	0.8773	87.73%
OATP1B3 inhibitior	+	0.9368	93.68%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9214	92.14%
BSEP inhibitior	+	0.8172	81.72%
P-glycoprotein inhibitior	-	0.5183	51.83%
P-glycoprotein substrate	-	0.5252	52.52%
CYP3A4 substrate	+	0.6339	63.39%
CYP2C9 substrate	-	0.8005	80.05%
CYP2D6 substrate	-	0.8874	88.74%
CYP3A4 inhibition	-	0.9277	92.77%
CYP2C9 inhibition	-	0.6152	61.52%
CYP2C19 inhibition	-	0.7784	77.84%
CYP2D6 inhibition	-	0.8577	85.77%
CYP1A2 inhibition	-	0.7734	77.34%
CYP2C8 inhibition	+	0.5185	51.85%
CYP inhibitory promiscuity	-	0.7212	72.12%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.5845	58.45%
Eye corrosion	-	0.9906	99.06%
Eye irritation	-	0.9790	97.90%
Skin irritation	-	0.8235	82.35%
Skin corrosion	-	0.9489	94.89%
Ames mutagenesis	+	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5809	58.09%
Micronuclear	+	0.9000	90.00%
Hepatotoxicity	+	0.5125	51.25%
skin sensitisation	-	0.8771	87.71%
Respiratory toxicity	+	0.8222	82.22%
Reproductive toxicity	+	0.9111	91.11%
Mitochondrial toxicity	+	0.9250	92.50%
Nephrotoxicity	-	0.8684	86.84%
Acute Oral Toxicity (c)	III	0.6399	63.99%
Estrogen receptor binding	+	0.5578	55.78%
Androgen receptor binding	+	0.6529	65.29%
Thyroid receptor binding	+	0.6444	64.44%
Glucocorticoid receptor binding	+	0.6123	61.23%
Aromatase binding	+	0.5878	58.78%
PPAR gamma	+	0.6536	65.36%
Honey bee toxicity	-	0.8997	89.97%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.7690	76.90%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.74%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.91%	91.11%
CHEMBL2581	P07339	Cathepsin D	96.07%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.78%	86.33%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	92.34%	94.62%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.55%	89.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.49%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.21%	95.56%
CHEMBL4040	P28482	MAP kinase ERK2	91.19%	83.82%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.52%	99.17%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.45%	99.23%
CHEMBL1781	P11387	DNA topoisomerase I	83.00%	97.00%
CHEMBL1741221	Q9Y4P1	Cysteine protease ATG4B	82.65%	87.50%
CHEMBL2535	P11166	Glucose transporter	81.57%	98.75%
CHEMBL4208	P20618	Proteasome component C5	81.55%	90.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139583905
• LOTUS: LTS0191927
• wikiData: Q75069055