11-[1-(1,3-Oxazolidin-2-yl)pyrrolidin-2-yl]undecan-2-amine

Details

• Internal ID: 2f145f51-1853-46e1-bb28-ffe07cbc9384
• Taxonomy: Organoheterocyclic compounds > Pyrrolidines > N-alkylpyrrolidines
• IUPAC Name: 11-[1-(1,3-oxazolidin-2-yl)pyrrolidin-2-yl]undecan-2-amine
• SMILES (Canonical): CC(CCCCCCCCCC1CCCN1C2NCCO2)N
• SMILES (Isomeric): CC(CCCCCCCCCC1CCCN1C2NCCO2)N
• InChI: InChI=1S/C18H37N3O/c1-16(19)10-7-5-3-2-4-6-8-11-17-12-9-14-21(17)18-20-13-15-22-18/h16-18,20H,2-15,19H2,1H3
• InChI Key: AESHMNLSOTVBKS-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₃₇N₃O
• Molecular Weight: 311.50 g/mol
• Exact Mass: 311.293662812 g/mol
• Topological Polar Surface Area (TPSA): 50.50 Ų
• XlogP: 3.90
• Atomic LogP (AlogP): 3.21
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 11

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9867	98.67%
Caco-2	+	0.5487	54.87%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Lysosomes	0.8389	83.89%
OATP2B1 inhibitior	-	0.8554	85.54%
OATP1B1 inhibitior	+	0.9483	94.83%
OATP1B3 inhibitior	+	0.9416	94.16%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.6513	65.13%
P-glycoprotein inhibitior	-	0.8696	86.96%
P-glycoprotein substrate	+	0.5470	54.70%
CYP3A4 substrate	+	0.5401	54.01%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	+	0.4894	48.94%
CYP3A4 inhibition	-	0.9133	91.33%
CYP2C9 inhibition	-	0.8154	81.54%
CYP2C19 inhibition	-	0.7672	76.72%
CYP2D6 inhibition	-	0.8572	85.72%
CYP1A2 inhibition	-	0.8822	88.22%
CYP2C8 inhibition	-	0.8961	89.61%
CYP inhibitory promiscuity	-	0.8990	89.90%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.5525	55.25%
Eye corrosion	-	0.9313	93.13%
Eye irritation	-	0.8014	80.14%
Skin irritation	-	0.7340	73.40%
Skin corrosion	-	0.7609	76.09%
Ames mutagenesis	-	0.7700	77.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4458	44.58%
Micronuclear	+	0.6100	61.00%
Hepatotoxicity	+	0.6052	60.52%
skin sensitisation	-	0.8851	88.51%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.6222	62.22%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	-	0.7197	71.97%
Acute Oral Toxicity (c)	III	0.6464	64.64%
Estrogen receptor binding	-	0.5081	50.81%
Androgen receptor binding	-	0.6211	62.11%
Thyroid receptor binding	+	0.7280	72.80%
Glucocorticoid receptor binding	-	0.5808	58.08%
Aromatase binding	-	0.6377	63.77%
PPAR gamma	-	0.5880	58.80%
Honey bee toxicity	-	0.9038	90.38%
Biodegradation	+	0.5250	52.50%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	-	0.6283	62.83%

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	99.00%	83.82%
CHEMBL3137262	O60341	LSD1/CoREST complex	98.17%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.92%	96.09%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	96.88%	95.58%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.27%	97.25%
CHEMBL2581	P07339	Cathepsin D	94.54%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.00%	94.45%
CHEMBL2996	Q05655	Protein kinase C delta	93.38%	97.79%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	93.27%	98.33%
CHEMBL1978	P11511	Cytochrome P450 19A1	92.99%	91.76%
CHEMBL4581	P52732	Kinesin-like protein 1	92.69%	93.18%
CHEMBL4835	P00338	L-lactate dehydrogenase A chain	92.04%	95.34%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	91.13%	96.47%
CHEMBL226	P30542	Adenosine A1 receptor	90.84%	95.93%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.27%	95.89%
CHEMBL5203	P33316	dUTP pyrophosphatase	89.82%	99.18%
CHEMBL237	P41145	Kappa opioid receptor	89.00%	98.10%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	88.98%	90.24%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	87.11%	95.50%
CHEMBL2593	P30419	Peptide N-myristoyltransferase 1	86.85%	93.45%
CHEMBL3105	P09874	Poly [ADP-ribose] polymerase-1	86.10%	93.90%
CHEMBL5103	Q969S8	Histone deacetylase 10	85.53%	90.08%
CHEMBL4588	P22894	Matrix metalloproteinase 8	85.16%	94.66%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	84.59%	96.03%
CHEMBL4777	P25929	Neuropeptide Y receptor type 1	84.53%	96.67%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.41%	90.71%
CHEMBL3045	P05771	Protein kinase C beta	84.33%	97.63%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	84.28%	95.17%
CHEMBL204	P00734	Thrombin	84.07%	96.01%
CHEMBL2782	P35610	Acyl coenzyme A:cholesterol acyltransferase 1	82.14%	91.65%
CHEMBL4198	P98170	Inhibitor of apoptosis protein 3	82.07%	97.79%
CHEMBL1744525	P43490	Nicotinamide phosphoribosyltransferase	82.02%	96.25%
CHEMBL1991	O14920	Inhibitor of nuclear factor kappa B kinase beta subunit	81.94%	97.15%
CHEMBL3384	Q16512	Protein kinase N1	81.85%	80.71%
CHEMBL4616	Q92847	Ghrelin receptor	81.72%	92.00%
CHEMBL4072	P07858	Cathepsin B	81.58%	93.67%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	81.56%	100.00%
CHEMBL3012	Q13946	Phosphodiesterase 7A	81.17%	99.29%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	81.16%	97.47%
CHEMBL2095194	P08709	Coagulation factor VII/tissue factor	81.09%	99.17%
CHEMBL2514	O95665	Neurotensin receptor 2	80.66%	100.00%
CHEMBL3837	P07711	Cathepsin L	80.21%	96.61%

Plants that contains it

• Cerbera manghas
• Cerbera odollam

Cross-Links

• PubChem: 163195735
• LOTUS: LTS0194755
• wikiData: Q105036029