(3S,7R)-3-[(5S)-2-amino-4,5-dihydro-1H-imidazol-5-yl]-7-methyloxocan-2-one

Details

• Internal ID: 2dfcc153-4309-4583-88d9-5abfe0d51425
• Taxonomy: Organoheterocyclic compounds > Azolidines > Imidazolidines
• IUPAC Name: (3S,7R)-3-[(5S)-2-amino-4,5-dihydro-1H-imidazol-5-yl]-7-methyloxocan-2-one
• SMILES (Canonical): CC1CCCC(C(=O)OC1)C2CN=C(N2)N
• SMILES (Isomeric): C[C@@H]1CCC[C@H](C(=O)OC1)[C@H]2CN=C(N2)N
• InChI: InChI=1S/C11H19N3O2/c1-7-3-2-4-8(10(15)16-6-7)9-5-13-11(12)14-9/h7-9H,2-6H2,1H3,(H3,12,13,14)/t7-,8+,9-/m1/s1
• InChI Key: PWFSJBZBOYKOQL-HRDYMLBCSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₉N₃O₂
• Molecular Weight: 225.29 g/mol
• Exact Mass: 225.147726857 g/mol
• Topological Polar Surface Area (TPSA): 76.70 Ų
• XlogP: 0.40
• Atomic LogP (AlogP): 0.25
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9941	99.41%
Caco-2	+	0.5566	55.66%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Lysosomes	0.5800	58.00%
OATP2B1 inhibitior	-	0.8459	84.59%
OATP1B1 inhibitior	+	0.9278	92.78%
OATP1B3 inhibitior	+	0.9407	94.07%
MATE1 inhibitior	-	0.6800	68.00%
OCT2 inhibitior	-	0.5250	52.50%
BSEP inhibitior	-	0.9420	94.20%
P-glycoprotein inhibitior	-	0.9520	95.20%
P-glycoprotein substrate	-	0.6513	65.13%
CYP3A4 substrate	-	0.5131	51.31%
CYP2C9 substrate	+	0.5963	59.63%
CYP2D6 substrate	-	0.8451	84.51%
CYP3A4 inhibition	-	0.9208	92.08%
CYP2C9 inhibition	-	0.8409	84.09%
CYP2C19 inhibition	-	0.8102	81.02%
CYP2D6 inhibition	-	0.8229	82.29%
CYP1A2 inhibition	-	0.7403	74.03%
CYP2C8 inhibition	-	0.9447	94.47%
CYP inhibitory promiscuity	-	0.9811	98.11%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.6018	60.18%
Eye corrosion	-	0.9735	97.35%
Eye irritation	-	0.9804	98.04%
Skin irritation	-	0.7385	73.85%
Skin corrosion	-	0.8883	88.83%
Ames mutagenesis	-	0.6837	68.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.6907	69.07%
Micronuclear	+	0.5900	59.00%
Hepatotoxicity	+	0.5927	59.27%
skin sensitisation	-	0.8301	83.01%
Respiratory toxicity	+	0.6889	68.89%
Reproductive toxicity	+	0.6333	63.33%
Mitochondrial toxicity	+	0.8000	80.00%
Nephrotoxicity	+	0.5914	59.14%
Acute Oral Toxicity (c)	III	0.5725	57.25%
Estrogen receptor binding	-	0.7362	73.62%
Androgen receptor binding	-	0.6870	68.70%
Thyroid receptor binding	-	0.5857	58.57%
Glucocorticoid receptor binding	-	0.5625	56.25%
Aromatase binding	-	0.6416	64.16%
PPAR gamma	-	0.7558	75.58%
Honey bee toxicity	-	0.8041	80.41%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	+	0.6400	64.00%
Fish aquatic toxicity	+	0.7702	77.02%

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	95.62%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.57%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.28%	97.25%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	90.95%	86.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.51%	96.09%
CHEMBL2581	P07339	Cathepsin D	89.56%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.66%	95.89%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.54%	99.23%
CHEMBL5103	Q969S8	Histone deacetylase 10	85.37%	90.08%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.17%	100.00%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	81.05%	96.21%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.48%	94.45%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.06%	92.94%

Plants that contains it

• Chamaecrista absus var. absus

Cross-Links

• PubChem: 163013533
• LOTUS: LTS0098639
• wikiData: Q105215819