Damipipecolin

Details

• Internal ID: d9abcad9-75cf-4b17-a47c-680f49c4cb0a
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alpha amino acids > D-alpha-amino acids
• IUPAC Name: (2R,4R)-4-(4-bromo-1H-pyrrole-2-carbonyl)oxypiperidine-2-carboxylic acid
• InChI: InChI=1S/C11H13BrN2O4/c12-6-3-9(14-5-6)11(17)18-7-1-2-13-8(4-7)10(15)16/h3,5,7-8,13-14H,1-2,4H2,(H,15,16)/t7-,8-/m1/s1
• InChI Key: NDJQQEYLUZNTCW-HTQZYQBOSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₃BrN₂O₄
• Molecular Weight: 317.14 g/mol
• Exact Mass: 316.00587 g/mol
• Topological Polar Surface Area (TPSA): 91.40 Ų
• XlogP: -0.90
• Atomic LogP (AlogP): 1.14
• H-Bond Acceptor: 4
• H-Bond Donor: 3
• Rotatable Bonds: 3

Synonyms

• CHEMBL239967
• SCHEMBL14413569
• (2R,4R)-4-(4-bromo-1H-pyrrole-2-carbonyl)oxypiperidine-2-carboxylic acid

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9054	90.54%
Caco-2	-	0.8307	83.07%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.7705	77.05%
OATP2B1 inhibitior	-	0.8540	85.40%
OATP1B1 inhibitior	+	0.9326	93.26%
OATP1B3 inhibitior	+	0.9420	94.20%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	-	0.8901	89.01%
P-glycoprotein inhibitior	-	0.9818	98.18%
P-glycoprotein substrate	-	0.8482	84.82%
CYP3A4 substrate	+	0.5249	52.49%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7921	79.21%
CYP3A4 inhibition	-	0.9858	98.58%
CYP2C9 inhibition	-	0.8499	84.99%
CYP2C19 inhibition	-	0.8168	81.68%
CYP2D6 inhibition	-	0.8688	86.88%
CYP1A2 inhibition	-	0.6522	65.22%
CYP2C8 inhibition	-	0.7436	74.36%
CYP inhibitory promiscuity	-	0.9633	96.33%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8771	87.71%
Carcinogenicity (trinary)	Non-required	0.6345	63.45%
Eye corrosion	-	0.9860	98.60%
Eye irritation	-	0.8796	87.96%
Skin irritation	-	0.7697	76.97%
Skin corrosion	-	0.9320	93.20%
Ames mutagenesis	-	0.7700	77.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5000	50.00%
Micronuclear	+	0.6500	65.00%
Hepatotoxicity	+	0.5677	56.77%
skin sensitisation	-	0.8698	86.98%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.8556	85.56%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	-	0.8475	84.75%
Acute Oral Toxicity (c)	III	0.5632	56.32%
Estrogen receptor binding	+	0.6015	60.15%
Androgen receptor binding	-	0.6406	64.06%
Thyroid receptor binding	-	0.6370	63.70%
Glucocorticoid receptor binding	-	0.7323	73.23%
Aromatase binding	-	0.6139	61.39%
PPAR gamma	-	0.5887	58.87%
Honey bee toxicity	-	0.8367	83.67%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	-	0.7255	72.55%
Fish aquatic toxicity	-	0.6815	68.15%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3137262	O60341	LSD1/CoREST complex	95.75%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.84%	96.09%
CHEMBL340	P08684	Cytochrome P450 3A4	90.12%	91.19%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.56%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.81%	91.11%
CHEMBL245	P20309	Muscarinic acetylcholine receptor M3	87.59%	97.53%
CHEMBL241	Q14432	Phosphodiesterase 3A	87.03%	92.94%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.68%	96.95%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	84.13%	97.21%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	82.70%	93.03%
CHEMBL4208	P20618	Proteasome component C5	82.27%	90.00%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	82.21%	94.62%
CHEMBL2581	P07339	Cathepsin D	81.42%	98.95%
CHEMBL213	P08588	Beta-1 adrenergic receptor	80.34%	95.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 16742594
• LOTUS: LTS0225132
• wikiData: Q105177573