3-[(1S,4S)-1-[(2S)-butan-2-yl]-3,6-dioxo-2,4-dihydro-1H-pyrazino[2,1-b]quinazolin-4-yl]propanamide

Details

• Internal ID: fca6548c-3aa2-49c5-ab25-fe46d9f0fd8c
• Taxonomy: Organoheterocyclic compounds > Diazanaphthalenes > Benzodiazines > Quinazolines
• IUPAC Name: 3-[(1S,4S)-1-[(2S)-butan-2-yl]-3,6-dioxo-2,4-dihydro-1H-pyrazino[2,1-b]quinazolin-4-yl]propanamide
• InChI: InChI=1S/C18H22N4O3/c1-3-10(2)15-16-20-12-7-5-4-6-11(12)18(25)22(16)13(17(24)21-15)8-9-14(19)23/h4-7,10,13,15H,3,8-9H2,1-2H3,(H2,19,23)(H,21,24)/t10-,13-,15-/m0/s1
• InChI Key: BLYBUUQUELAPPI-XEGUGMAKSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₂N₄O₃
• Molecular Weight: 342.40 g/mol
• Exact Mass: 342.16919058 g/mol
• Topological Polar Surface Area (TPSA): 105.00 Ų
• XlogP: 1.00
• Atomic LogP (AlogP): 1.42
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9921	99.21%
Caco-2	-	0.5389	53.89%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.6320	63.20%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8562	85.62%
OATP1B3 inhibitior	+	0.9455	94.55%
MATE1 inhibitior	-	0.7223	72.23%
OCT2 inhibitior	-	0.6817	68.17%
BSEP inhibitior	+	0.6831	68.31%
P-glycoprotein inhibitior	-	0.6564	65.64%
P-glycoprotein substrate	+	0.5932	59.32%
CYP3A4 substrate	+	0.5477	54.77%
CYP2C9 substrate	-	0.7795	77.95%
CYP2D6 substrate	-	0.8861	88.61%
CYP3A4 inhibition	-	0.8384	83.84%
CYP2C9 inhibition	-	0.7537	75.37%
CYP2C19 inhibition	-	0.6244	62.44%
CYP2D6 inhibition	-	0.9292	92.92%
CYP1A2 inhibition	-	0.5254	52.54%
CYP2C8 inhibition	+	0.4451	44.51%
CYP inhibitory promiscuity	-	0.6642	66.42%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.6438	64.38%
Eye corrosion	-	0.9909	99.09%
Eye irritation	-	0.9977	99.77%
Skin irritation	-	0.8285	82.85%
Skin corrosion	-	0.9464	94.64%
Ames mutagenesis	+	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6449	64.49%
Micronuclear	+	0.8700	87.00%
Hepatotoxicity	+	0.7875	78.75%
skin sensitisation	-	0.8984	89.84%
Respiratory toxicity	+	0.8000	80.00%
Reproductive toxicity	+	0.8556	85.56%
Mitochondrial toxicity	+	0.8750	87.50%
Nephrotoxicity	-	0.7934	79.34%
Acute Oral Toxicity (c)	II	0.4580	45.80%
Estrogen receptor binding	-	0.6161	61.61%
Androgen receptor binding	+	0.5354	53.54%
Thyroid receptor binding	-	0.5713	57.13%
Glucocorticoid receptor binding	+	0.6120	61.20%
Aromatase binding	-	0.5760	57.60%
PPAR gamma	+	0.5246	52.46%
Honey bee toxicity	-	0.9176	91.76%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6500	65.00%
Fish aquatic toxicity	-	0.6286	62.86%

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	98.29%	96.09%
CHEMBL2581	P07339	Cathepsin D	97.87%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	94.50%	90.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.75%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	91.93%	99.23%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.84%	85.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.13%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.62%	97.09%
CHEMBL1781	P11387	DNA topoisomerase I	84.24%	97.00%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	82.25%	94.62%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.35%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.02%	99.17%
CHEMBL255	P29275	Adenosine A2b receptor	80.40%	98.59%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163103534
• LOTUS: LTS0032402
• wikiData: Q104938265