Rzqwovdhzgslcq-uhfffaoysa-

Details

• Internal ID: ba33e8ea-9847-4548-9979-6c6607f32fce
• Taxonomy: Organoheterocyclic compounds > Pyrimidodiazepines
• IUPAC Name: 3-hydroxy-7-methyl-6,7-dihydroquinazolino[3,2-a][1,4]benzodiazepine-5,13-dione
• InChI: InChI=1S/C17H13N3O3/c1-9-15-19-13-5-3-2-4-11(13)17(23)20(15)14-7-6-10(21)8-12(14)16(22)18-9/h2-9,21H,1H3,(H,18,22)
• InChI Key: RZQWOVDHZGSLCQ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₃N₃O₃
• Molecular Weight: 307.30 g/mol
• Exact Mass: 307.09569129 g/mol
• Topological Polar Surface Area (TPSA): 82.00 Ų
• XlogP: 1.60
• Atomic LogP (AlogP): 1.90
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 0

Synonyms

• InChI=1/C17H13N3O3/c1-9-15-19-13-5-3-2-4-11(13)17(23)20(15)14-7-6-10(21)8-12(14)16(22)18-9/h2-9,21H,1H3,(H,18,22)

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9848	98.48%
Caco-2	+	0.6588	65.88%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.7949	79.49%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8306	83.06%
OATP1B3 inhibitior	+	0.9499	94.99%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9316	93.16%
BSEP inhibitior	-	0.5251	52.51%
P-glycoprotein inhibitior	-	0.8311	83.11%
P-glycoprotein substrate	-	0.6083	60.83%
CYP3A4 substrate	+	0.6027	60.27%
CYP2C9 substrate	-	0.5886	58.86%
CYP2D6 substrate	-	0.9007	90.07%
CYP3A4 inhibition	-	0.9001	90.01%
CYP2C9 inhibition	-	0.5703	57.03%
CYP2C19 inhibition	-	0.5679	56.79%
CYP2D6 inhibition	-	0.8792	87.92%
CYP1A2 inhibition	-	0.5578	55.78%
CYP2C8 inhibition	+	0.5406	54.06%
CYP inhibitory promiscuity	-	0.8277	82.77%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.5465	54.65%
Eye corrosion	-	0.9927	99.27%
Eye irritation	-	0.9841	98.41%
Skin irritation	-	0.8530	85.30%
Skin corrosion	-	0.9717	97.17%
Ames mutagenesis	+	0.7363	73.63%
Human Ether-a-go-go-Related Gene inhibition	-	0.8896	88.96%
Micronuclear	+	0.9000	90.00%
Hepatotoxicity	+	0.6875	68.75%
skin sensitisation	-	0.9362	93.62%
Respiratory toxicity	+	0.6889	68.89%
Reproductive toxicity	+	0.6778	67.78%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	+	0.5000	50.00%
Acute Oral Toxicity (c)	III	0.4797	47.97%
Estrogen receptor binding	+	0.7520	75.20%
Androgen receptor binding	+	0.6828	68.28%
Thyroid receptor binding	+	0.5615	56.15%
Glucocorticoid receptor binding	+	0.8450	84.50%
Aromatase binding	+	0.7582	75.82%
PPAR gamma	+	0.7108	71.08%
Honey bee toxicity	-	0.9296	92.96%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	+	0.6200	62.00%
Fish aquatic toxicity	-	0.5363	53.63%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	98.65%	85.14%
CHEMBL2581	P07339	Cathepsin D	97.88%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.07%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	94.87%	99.23%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.97%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.67%	86.33%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	88.10%	99.15%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.00%	89.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.12%	91.11%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	86.01%	92.67%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	85.77%	98.46%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.00%	94.00%
CHEMBL1951	P21397	Monoamine oxidase A	83.31%	91.49%
CHEMBL2535	P11166	Glucose transporter	82.31%	98.75%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 21588223
• LOTUS: LTS0248103
• wikiData: Q104197095