Imidazo[1,5-c]pyrimidine-7-carboxylic acid, 5,6,7,8-tetrahydro-5-oxo-

Details

• Internal ID: c565b478-26b9-47ec-9f6f-e38b9e41608f
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives
• IUPAC Name: 5-oxo-7,8-dihydro-6H-imidazo[1,5-c]pyrimidine-7-carboxylic acid
• InChI: InChI=1S/C7H7N3O3/c11-6(12)5-1-4-2-8-3-10(4)7(13)9-5/h2-3,5H,1H2,(H,9,13)(H,11,12)
• InChI Key: QRHVJFJTKLUIDU-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₇H₇N₃O₃
• Molecular Weight: 181.15 g/mol
• Exact Mass: 181.04874109 g/mol
• Topological Polar Surface Area (TPSA): 84.20 Ų
• XlogP: -0.60
• Atomic LogP (AlogP): -0.55
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

• Imidazo[1,5-c]pyrimidine-7-carboxylic acid, 5,6,7,8-tetrahydro-5-oxo-
• 5-Oxo-5,6,7,8-tetrahydroimidazo[1,5-c]pyrimidine-7-carboxylic acid
• 5-oxo-7,8-dihydro-6H-imidazo[1,5-c]pyrimidine-7-carboxylic acid
• CHEMBL1780249
• DTXSID40461191
• EN300-1270545
• 5-oxo-5H,6H,7H,8H-imidazo[1,5-c]pyrimidine-7-carboxylic acid

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9582	95.82%
Caco-2	-	0.8505	85.05%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.6634	66.34%
OATP2B1 inhibitior	-	0.8640	86.40%
OATP1B1 inhibitior	+	0.9537	95.37%
OATP1B3 inhibitior	+	0.9479	94.79%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9567	95.67%
BSEP inhibitior	-	0.9765	97.65%
P-glycoprotein inhibitior	-	0.9911	99.11%
P-glycoprotein substrate	-	0.8866	88.66%
CYP3A4 substrate	-	0.7020	70.20%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8847	88.47%
CYP3A4 inhibition	-	0.9724	97.24%
CYP2C9 inhibition	-	0.9316	93.16%
CYP2C19 inhibition	-	0.9384	93.84%
CYP2D6 inhibition	-	0.8554	85.54%
CYP1A2 inhibition	-	0.8851	88.51%
CYP2C8 inhibition	-	0.9572	95.72%
CYP inhibitory promiscuity	-	0.9917	99.17%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.7165	71.65%
Eye corrosion	-	0.9865	98.65%
Eye irritation	-	0.9155	91.55%
Skin irritation	-	0.8013	80.13%
Skin corrosion	-	0.9571	95.71%
Ames mutagenesis	-	0.8300	83.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8041	80.41%
Micronuclear	+	0.9400	94.00%
Hepatotoxicity	+	0.6033	60.33%
skin sensitisation	-	0.8997	89.97%
Respiratory toxicity	+	0.8000	80.00%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	+	0.8375	83.75%
Nephrotoxicity	-	0.7783	77.83%
Acute Oral Toxicity (c)	III	0.6013	60.13%
Estrogen receptor binding	-	0.8929	89.29%
Androgen receptor binding	-	0.8465	84.65%
Thyroid receptor binding	-	0.7781	77.81%
Glucocorticoid receptor binding	-	0.6843	68.43%
Aromatase binding	-	0.6997	69.97%
PPAR gamma	-	0.6627	66.27%
Honey bee toxicity	-	0.9720	97.20%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.7000	70.00%
Fish aquatic toxicity	-	0.6804	68.04%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	99.22%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.30%	96.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.46%	99.23%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.26%	94.45%
CHEMBL2581	P07339	Cathepsin D	86.28%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.24%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.38%	86.33%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	81.82%	81.11%
CHEMBL2093869	P05106	Integrin alpha-IIb/beta-3	81.00%	95.42%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11286826
• LOTUS: LTS0259600
• wikiData: Q82285461