4-amino-N-(2,4-dioxo-1H-pyrimidin-6-yl)benzamide

Details

• Internal ID: 29e42beb-26ea-4fe2-92a6-5a91fff07499
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Aniline and substituted anilines
• IUPAC Name: 4-amino-N-(2,4-dioxo-1H-pyrimidin-6-yl)benzamide
• InChI: InChI=1S/C11H10N4O3/c12-7-3-1-6(2-4-7)10(17)13-8-5-9(16)15-11(18)14-8/h1-5H,12H2,(H3,13,14,15,16,17,18)
• InChI Key: NYGJOTVOOGRCAP-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₀N₄O₃
• Molecular Weight: 246.22 g/mol
• Exact Mass: 246.07529019 g/mol
• Topological Polar Surface Area (TPSA): 113.00 Ų
• XlogP: -0.60
• Atomic LogP (AlogP): -0.10
• H-Bond Acceptor: 4
• H-Bond Donor: 4
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9781	97.81%
Caco-2	+	0.6351	63.51%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Nucleus	0.4032	40.32%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9622	96.22%
OATP1B3 inhibitior	+	0.9491	94.91%
MATE1 inhibitior	-	0.8609	86.09%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.8873	88.73%
P-glycoprotein inhibitior	-	0.9400	94.00%
P-glycoprotein substrate	-	0.8104	81.04%
CYP3A4 substrate	-	0.6311	63.11%
CYP2C9 substrate	-	0.8005	80.05%
CYP2D6 substrate	-	0.8485	84.85%
CYP3A4 inhibition	-	0.8841	88.41%
CYP2C9 inhibition	-	0.9607	96.07%
CYP2C19 inhibition	-	0.9422	94.22%
CYP2D6 inhibition	-	0.9714	97.14%
CYP1A2 inhibition	-	0.8272	82.72%
CYP2C8 inhibition	-	0.9222	92.22%
CYP inhibitory promiscuity	-	0.9764	97.64%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7923	79.23%
Carcinogenicity (trinary)	Non-required	0.5417	54.17%
Eye corrosion	-	0.9910	99.10%
Eye irritation	-	0.7381	73.81%
Skin irritation	-	0.8412	84.12%
Skin corrosion	-	0.9757	97.57%
Ames mutagenesis	+	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7927	79.27%
Micronuclear	+	0.7900	79.00%
Hepatotoxicity	+	0.5625	56.25%
skin sensitisation	-	0.9449	94.49%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	+	0.6778	67.78%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	+	0.7045	70.45%
Acute Oral Toxicity (c)	III	0.5320	53.20%
Estrogen receptor binding	+	0.5739	57.39%
Androgen receptor binding	+	0.7933	79.33%
Thyroid receptor binding	+	0.5575	55.75%
Glucocorticoid receptor binding	-	0.5146	51.46%
Aromatase binding	+	0.8569	85.69%
PPAR gamma	-	0.6524	65.24%
Honey bee toxicity	-	0.9729	97.29%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	+	0.5300	53.00%
Fish aquatic toxicity	-	0.7949	79.49%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	95.05%	89.34%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	94.76%	81.11%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.20%	91.11%
CHEMBL2535	P11166	Glucose transporter	89.05%	98.75%
CHEMBL1287628	Q9Y5S8	NADPH oxidase 1	88.96%	95.48%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	87.29%	90.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.90%	95.56%
CHEMBL4208	P20618	Proteasome component C5	85.62%	90.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.37%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	81.82%	94.73%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	81.60%	87.67%
CHEMBL2093869	P05106	Integrin alpha-IIb/beta-3	81.22%	95.42%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.36%	99.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 132558567
• LOTUS: LTS0126148
• wikiData: Q104180144