3-(3,5-dioxo-2,4-dihydro-1H-pyrido[3,2-a]phenoxazin-11-yl)propanoic acid

Details

• Internal ID: dcea3aa9-5348-4b42-8578-d24f4b2f34ab
• Taxonomy: Organoheterocyclic compounds > Benzoxazines > Phenoxazines
• IUPAC Name: 3-(3,5-dioxo-2,4-dihydro-1H-pyrido[3,2-a]phenoxazin-11-yl)propanoic acid
• InChI: InChI=1S/C18H14N2O5/c21-11-8-13-18(10-5-6-14(22)19-17(10)11)20-16-9(4-7-15(23)24)2-1-3-12(16)25-13/h1-3,8H,4-7H2,(H,19,22)(H,23,24)
• InChI Key: BLCKKQGSGOQSDE-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₁₄N₂O₅
• Molecular Weight: 338.30 g/mol
• Exact Mass: 338.09027155 g/mol
• Topological Polar Surface Area (TPSA): 105.00 Ų
• XlogP: 0.60
• Atomic LogP (AlogP): 2.19
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8439	84.39%
Caco-2	-	0.9358	93.58%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.6656	66.56%
OATP2B1 inhibitior	-	0.7162	71.62%
OATP1B1 inhibitior	+	0.9326	93.26%
OATP1B3 inhibitior	+	0.9453	94.53%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8889	88.89%
BSEP inhibitior	+	0.7605	76.05%
P-glycoprotein inhibitior	-	0.7464	74.64%
P-glycoprotein substrate	-	0.6816	68.16%
CYP3A4 substrate	+	0.5852	58.52%
CYP2C9 substrate	-	0.6090	60.90%
CYP2D6 substrate	-	0.8873	88.73%
CYP3A4 inhibition	-	0.8934	89.34%
CYP2C9 inhibition	-	0.7391	73.91%
CYP2C19 inhibition	-	0.7831	78.31%
CYP2D6 inhibition	-	0.8694	86.94%
CYP1A2 inhibition	-	0.6330	63.30%
CYP2C8 inhibition	+	0.4945	49.45%
CYP inhibitory promiscuity	-	0.7951	79.51%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6338	63.38%
Eye corrosion	-	0.9925	99.25%
Eye irritation	-	0.9534	95.34%
Skin irritation	-	0.8333	83.33%
Skin corrosion	-	0.9526	95.26%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4350	43.50%
Micronuclear	+	0.8100	81.00%
Hepatotoxicity	+	0.5408	54.08%
skin sensitisation	-	0.8890	88.90%
Respiratory toxicity	+	0.7444	74.44%
Reproductive toxicity	+	0.9111	91.11%
Mitochondrial toxicity	+	0.8250	82.50%
Nephrotoxicity	-	0.8940	89.40%
Acute Oral Toxicity (c)	III	0.6406	64.06%
Estrogen receptor binding	+	0.7398	73.98%
Androgen receptor binding	+	0.7321	73.21%
Thyroid receptor binding	-	0.6244	62.44%
Glucocorticoid receptor binding	+	0.7282	72.82%
Aromatase binding	+	0.6221	62.21%
PPAR gamma	+	0.9106	91.06%
Honey bee toxicity	-	0.9121	91.21%
Biodegradation	-	0.9750	97.50%
Crustacea aquatic toxicity	-	0.7200	72.00%
Fish aquatic toxicity	-	0.8416	84.16%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.40%	91.11%
CHEMBL4040	P28482	MAP kinase ERK2	97.64%	83.82%
CHEMBL2581	P07339	Cathepsin D	95.94%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.65%	85.14%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	93.55%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.06%	86.33%
CHEMBL230	P35354	Cyclooxygenase-2	88.67%	89.63%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.37%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.06%	94.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.08%	90.71%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	83.84%	99.15%
CHEMBL5939	Q9NZ08	Endoplasmic reticulum aminopeptidase 1	82.29%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.89%	97.09%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	81.08%	94.62%
CHEMBL2535	P11166	Glucose transporter	80.45%	98.75%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163107529
• LOTUS: LTS0108046
• wikiData: Q104937889