5-(3-methylbut-2-enyl)-1H-pyrrolo[3,4-d]imidazole-4,6-dione

Details

• Internal ID: 4e869fa1-adbf-4a5d-9418-26c5a6fe0586
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid imides > N-substituted carboxylic acid imides
• IUPAC Name: 5-(3-methylbut-2-enyl)-1H-pyrrolo[3,4-d]imidazole-4,6-dione
• InChI: InChI=1S/C10H11N3O2/c1-6(2)3-4-13-9(14)7-8(10(13)15)12-5-11-7/h3,5H,4H2,1-2H3,(H,11,12)
• InChI Key: WAOGVUUKMCZPQO-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₁N₃O₂
• Molecular Weight: 205.21 g/mol
• Exact Mass: 205.085126602 g/mol
• Topological Polar Surface Area (TPSA): 66.10 Ų
• XlogP: 1.20
• Atomic LogP (AlogP): 0.97
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9891	98.91%
Caco-2	+	0.6527	65.27%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.6915	69.15%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9351	93.51%
OATP1B3 inhibitior	+	0.9374	93.74%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	-	0.8264	82.64%
P-glycoprotein inhibitior	-	0.9752	97.52%
P-glycoprotein substrate	-	0.9061	90.61%
CYP3A4 substrate	-	0.5883	58.83%
CYP2C9 substrate	-	0.5618	56.18%
CYP2D6 substrate	-	0.8976	89.76%
CYP3A4 inhibition	-	0.8617	86.17%
CYP2C9 inhibition	-	0.6257	62.57%
CYP2C19 inhibition	-	0.7145	71.45%
CYP2D6 inhibition	-	0.9218	92.18%
CYP1A2 inhibition	+	0.6135	61.35%
CYP2C8 inhibition	-	0.9606	96.06%
CYP inhibitory promiscuity	-	0.5507	55.07%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.5828	58.28%
Eye corrosion	-	0.9783	97.83%
Eye irritation	+	0.8890	88.90%
Skin irritation	-	0.7881	78.81%
Skin corrosion	-	0.9058	90.58%
Ames mutagenesis	-	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8174	81.74%
Micronuclear	+	0.8300	83.00%
Hepatotoxicity	+	0.5500	55.00%
skin sensitisation	-	0.8768	87.68%
Respiratory toxicity	+	0.8111	81.11%
Reproductive toxicity	+	0.6667	66.67%
Mitochondrial toxicity	+	0.7375	73.75%
Nephrotoxicity	+	0.5091	50.91%
Acute Oral Toxicity (c)	III	0.5237	52.37%
Estrogen receptor binding	-	0.7545	75.45%
Androgen receptor binding	-	0.6572	65.72%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	-	0.6857	68.57%
Aromatase binding	+	0.5764	57.64%
PPAR gamma	-	0.6452	64.52%
Honey bee toxicity	-	0.9584	95.84%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.8100	81.00%
Fish aquatic toxicity	+	0.7577	75.77%

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	97.09%	85.14%
CHEMBL2581	P07339	Cathepsin D	93.38%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.85%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.41%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.42%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.48%	95.56%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	86.84%	89.34%
CHEMBL1937	Q92769	Histone deacetylase 2	85.07%	94.75%
CHEMBL4208	P20618	Proteasome component C5	84.41%	90.00%
CHEMBL255	P29275	Adenosine A2b receptor	81.39%	98.59%
CHEMBL3401	O75469	Pregnane X receptor	81.20%	94.73%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.09%	99.23%

Plants that contains it

• Bridelia balansae

Cross-Links

• PubChem: 85913694
• LOTUS: LTS0117603
• wikiData: Q105300354