Vegfrecine

Details

• Internal ID: 93ec56a6-c14e-4ba3-ade4-bbff6381e122
• Taxonomy: Organic nitrogen compounds > Organonitrogen compounds > Quinonimines > O-quinonimines
• IUPAC Name: 2-hydroxy-3-(2-hydroxyanilino)-6-imino-5-oxocyclohexa-1,3-diene-1-carboxamide
• SMILES (Canonical): C1=CC=C(C(=C1)NC2=CC(=O)C(=N)C(=C2O)C(=O)N)O
• SMILES (Isomeric): C1=CC=C(C(=C1)NC2=CC(=O)C(=N)C(=C2O)C(=O)N)O
• InChI: InChI=1S/C13H11N3O4/c14-11-9(18)5-7(12(19)10(11)13(15)20)16-6-3-1-2-4-8(6)17/h1-5,14,16-17,19H,(H2,15,20)
• InChI Key: SEONSXGJDVCLRR-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₁N₃O₄
• Molecular Weight: 273.24 g/mol
• Exact Mass: 273.07495584 g/mol
• Topological Polar Surface Area (TPSA): 137.00 Ų
• XlogP: 0.40
• Atomic LogP (AlogP): 0.59
• H-Bond Acceptor: 6
• H-Bond Donor: 5
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8672	86.72%
Caco-2	-	0.6356	63.56%
Blood Brain Barrier	-	0.6629	66.29%
Human oral bioavailability	+	0.7714	77.14%
Subcellular localzation	Mitochondria	0.6637	66.37%
OATP2B1 inhibitior	-	0.7127	71.27%
OATP1B1 inhibitior	+	0.9529	95.29%
OATP1B3 inhibitior	+	0.9488	94.88%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9088	90.88%
BSEP inhibitior	-	0.8363	83.63%
P-glycoprotein inhibitior	-	0.9369	93.69%
P-glycoprotein substrate	-	0.7812	78.12%
CYP3A4 substrate	-	0.5629	56.29%
CYP2C9 substrate	-	0.8067	80.67%
CYP2D6 substrate	-	0.8561	85.61%
CYP3A4 inhibition	-	0.6631	66.31%
CYP2C9 inhibition	-	0.8452	84.52%
CYP2C19 inhibition	-	0.8298	82.98%
CYP2D6 inhibition	-	0.8840	88.40%
CYP1A2 inhibition	+	0.7562	75.62%
CYP2C8 inhibition	-	0.8311	83.11%
CYP inhibitory promiscuity	-	0.5206	52.06%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.6588	65.88%
Carcinogenicity (trinary)	Non-required	0.6690	66.90%
Eye corrosion	-	0.9875	98.75%
Eye irritation	-	0.5201	52.01%
Skin irritation	-	0.7960	79.60%
Skin corrosion	-	0.9541	95.41%
Ames mutagenesis	+	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7907	79.07%
Micronuclear	+	0.8300	83.00%
Hepatotoxicity	+	0.6460	64.60%
skin sensitisation	-	0.7803	78.03%
Respiratory toxicity	+	0.7111	71.11%
Reproductive toxicity	+	0.7111	71.11%
Mitochondrial toxicity	+	0.7338	73.38%
Nephrotoxicity	+	0.6461	64.61%
Acute Oral Toxicity (c)	III	0.5258	52.58%
Estrogen receptor binding	+	0.8905	89.05%
Androgen receptor binding	+	0.8729	87.29%
Thyroid receptor binding	+	0.7222	72.22%
Glucocorticoid receptor binding	+	0.8211	82.11%
Aromatase binding	+	0.6024	60.24%
PPAR gamma	+	0.8489	84.89%
Honey bee toxicity	-	0.8870	88.70%
Biodegradation	-	0.9500	95.00%
Crustacea aquatic toxicity	-	0.6600	66.00%
Fish aquatic toxicity	+	0.9530	95.30%

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	99.02%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.61%	95.56%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	91.23%	93.03%
CHEMBL2581	P07339	Cathepsin D	89.51%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.31%	99.23%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	86.34%	82.69%
CHEMBL221	P23219	Cyclooxygenase-1	84.52%	90.17%
CHEMBL2535	P11166	Glucose transporter	84.31%	98.75%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	80.13%	96.67%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 136726174
• LOTUS: LTS0116110
• wikiData: Q77624503