Damituricin

Details

• Internal ID: a308681a-471a-4eb4-8f51-524aab5f4a39
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Proline and derivatives
• IUPAC Name: (2R,4R)-4-(4-bromo-1H-pyrrole-2-carbonyl)oxy-1,1-dimethylpyrrolidin-1-ium-2-carboxylate
• InChI: InChI=1S/C12H15BrN2O4/c1-15(2)6-8(4-10(15)11(16)17)19-12(18)9-3-7(13)5-14-9/h3,5,8,10H,4,6H2,1-2H3,(H-,14,16,17,18)/t8-,10-/m1/s1
• InChI Key: STWZXBZABSCBFO-PSASIEDQSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₅BrN₂O₄
• Molecular Weight: 331.16 g/mol
• Exact Mass: 330.02152 g/mol
• Topological Polar Surface Area (TPSA): 82.20 Ų
• XlogP: 2.10
• Atomic LogP (AlogP): -0.10
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

• CHEMBL239547
• (2R,4R)-4-(4-bromo-1H-pyrrole-2-carbonyl)oxy-1,1-dimethylpyrrolidin-1-ium-2-carboxylate

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.8021	80.21%
Caco-2	+	0.5644	56.44%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Lysosomes	0.8106	81.06%
OATP2B1 inhibitior	-	0.8563	85.63%
OATP1B1 inhibitior	+	0.9245	92.45%
OATP1B3 inhibitior	+	0.9340	93.40%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.9150	91.50%
P-glycoprotein inhibitior	-	0.9556	95.56%
P-glycoprotein substrate	-	0.8242	82.42%
CYP3A4 substrate	+	0.5585	55.85%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8419	84.19%
CYP3A4 inhibition	-	0.9585	95.85%
CYP2C9 inhibition	-	0.8200	82.00%
CYP2C19 inhibition	-	0.6606	66.06%
CYP2D6 inhibition	-	0.8580	85.80%
CYP1A2 inhibition	-	0.7070	70.70%
CYP2C8 inhibition	-	0.7230	72.30%
CYP inhibitory promiscuity	-	0.9212	92.12%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7771	77.71%
Carcinogenicity (trinary)	Non-required	0.5291	52.91%
Eye corrosion	-	0.9798	97.98%
Eye irritation	-	0.7857	78.57%
Skin irritation	-	0.7762	77.62%
Skin corrosion	-	0.9143	91.43%
Ames mutagenesis	-	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6440	64.40%
Micronuclear	+	0.6200	62.00%
Hepatotoxicity	+	0.5677	56.77%
skin sensitisation	-	0.8548	85.48%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.6778	67.78%
Mitochondrial toxicity	+	0.7375	73.75%
Nephrotoxicity	-	0.9404	94.04%
Acute Oral Toxicity (c)	III	0.5841	58.41%
Estrogen receptor binding	-	0.5069	50.69%
Androgen receptor binding	+	0.5347	53.47%
Thyroid receptor binding	-	0.5165	51.65%
Glucocorticoid receptor binding	-	0.5554	55.54%
Aromatase binding	-	0.6048	60.48%
PPAR gamma	-	0.6658	66.58%
Honey bee toxicity	-	0.8349	83.49%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	+	0.9016	90.16%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.53%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.21%	94.45%
CHEMBL241	Q14432	Phosphodiesterase 3A	93.63%	92.94%
CHEMBL245	P20309	Muscarinic acetylcholine receptor M3	91.81%	97.53%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.80%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.15%	97.09%
CHEMBL340	P08684	Cytochrome P450 3A4	87.94%	91.19%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.37%	95.56%
CHEMBL211	P08172	Muscarinic acetylcholine receptor M2	83.18%	94.97%
CHEMBL2535	P11166	Glucose transporter	83.08%	98.75%
CHEMBL4208	P20618	Proteasome component C5	82.83%	90.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.88%	96.95%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	81.86%	93.03%
CHEMBL2581	P07339	Cathepsin D	80.85%	98.95%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 23653240
• LOTUS: LTS0215095
• wikiData: Q105260651