Didemnimide D

Details

• Internal ID: 6627b84f-8024-4e3e-abb6-60173e789cfb
• Taxonomy: Organoheterocyclic compounds > Indoles and derivatives > Indoles
• IUPAC Name: 3-(6-bromo-1H-indol-3-yl)-4-(3-methylimidazol-4-yl)pyrrole-2,5-dione
• InChI: InChI=1S/C16H11BrN4O2/c1-21-7-18-6-12(21)14-13(15(22)20-16(14)23)10-5-19-11-4-8(17)2-3-9(10)11/h2-7,19H,1H3,(H,20,22,23)
• InChI Key: UGQSNWJOZBAEMD-UHFFFAOYSA-N
• Popularity: 8 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₁BrN₄O₂
• Molecular Weight: 371.19 g/mol
• Exact Mass: 370.00654 g/mol
• Topological Polar Surface Area (TPSA): 79.80 Ų
• XlogP: 1.50
• Atomic LogP (AlogP): 2.23
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

• 3-(6-bromo-1H-indol-3-yl)-4-(3-methylimidazol-4-yl)pyrrole-2,5-dione
• RefChem:133283
• 186144-28-5
• didem-nimide d
• CHEMBL1789632
• CHEBI:67329
• Q27135786

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9965	99.65%
Caco-2	+	0.6049	60.49%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.6409	64.09%
OATP2B1 inhibitior	-	0.8598	85.98%
OATP1B1 inhibitior	+	0.9257	92.57%
OATP1B3 inhibitior	+	0.9412	94.12%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.7660	76.60%
P-glycoprotein inhibitior	-	0.7614	76.14%
P-glycoprotein substrate	-	0.6821	68.21%
CYP3A4 substrate	+	0.5750	57.50%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8961	89.61%
CYP3A4 inhibition	+	0.5151	51.51%
CYP2C9 inhibition	+	0.5231	52.31%
CYP2C19 inhibition	-	0.7903	79.03%
CYP2D6 inhibition	-	0.8705	87.05%
CYP1A2 inhibition	+	0.7579	75.79%
CYP2C8 inhibition	-	0.6255	62.55%
CYP inhibitory promiscuity	-	0.5283	52.83%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7398	73.98%
Carcinogenicity (trinary)	Non-required	0.5525	55.25%
Eye corrosion	-	0.9785	97.85%
Eye irritation	-	0.9967	99.67%
Skin irritation	-	0.8285	82.85%
Skin corrosion	-	0.9184	91.84%
Ames mutagenesis	-	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3710	37.10%
Micronuclear	+	0.9300	93.00%
Hepatotoxicity	+	0.6750	67.50%
skin sensitisation	-	0.9021	90.21%
Respiratory toxicity	+	0.8333	83.33%
Reproductive toxicity	+	0.6000	60.00%
Mitochondrial toxicity	+	0.6930	69.30%
Nephrotoxicity	-	0.8332	83.32%
Acute Oral Toxicity (c)	III	0.5448	54.48%
Estrogen receptor binding	+	0.8828	88.28%
Androgen receptor binding	+	0.7190	71.90%
Thyroid receptor binding	+	0.5592	55.92%
Glucocorticoid receptor binding	+	0.8907	89.07%
Aromatase binding	+	0.8091	80.91%
PPAR gamma	+	0.8244	82.44%
Honey bee toxicity	-	0.8900	89.00%
Biodegradation	-	0.9500	95.00%
Crustacea aquatic toxicity	+	0.6600	66.00%
Fish aquatic toxicity	+	0.9074	90.74%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1951	P21397	Monoamine oxidase A	98.75%	91.49%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	98.18%	93.40%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.42%	96.09%
CHEMBL262	P49841	Glycogen synthase kinase-3 beta	95.02%	95.72%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.97%	95.56%
CHEMBL2581	P07339	Cathepsin D	94.65%	98.95%
CHEMBL202	P00374	Dihydrofolate reductase	94.59%	89.92%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	94.51%	94.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.21%	94.45%
CHEMBL2094108	P49354	Protein farnesyltransferase	92.08%	97.92%
CHEMBL4225	P49760	Dual specificity protein kinase CLK2	90.02%	80.96%
CHEMBL2996	Q05655	Protein kinase C delta	89.14%	97.79%
CHEMBL2535	P11166	Glucose transporter	88.73%	98.75%
CHEMBL1781	P11387	DNA topoisomerase I	87.81%	97.00%
CHEMBL255	P29275	Adenosine A2b receptor	86.27%	98.59%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.07%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.81%	95.89%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	84.72%	93.65%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	84.33%	85.30%
CHEMBL2094121	P14867	GABA-A receptor; alpha-1/beta-3/gamma-2	84.30%	95.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.23%	89.00%
CHEMBL1937	Q92769	Histone deacetylase 2	83.30%	94.75%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	83.27%	100.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.22%	91.11%
CHEMBL4208	P20618	Proteasome component C5	82.25%	90.00%
CHEMBL1811	P34995	Prostanoid EP1 receptor	81.95%	95.71%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.24%	99.23%
CHEMBL2850	P49840	Glycogen synthase kinase-3 alpha	80.71%	88.84%
CHEMBL5896	O75164	Lysine-specific demethylase 4A	80.69%	99.09%
CHEMBL3155	P34969	Serotonin 7 (5-HT7) receptor	80.47%	90.71%
CHEMBL2424504	P29375	Lysine-specific demethylase 5A	80.17%	99.23%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10785428
• LOTUS: LTS0037390
• wikiData: Q27135786