[[4-(1H-imidazol-5-yl)-1-methyl-2-oxopyrrolidin-3-yl]-phenylmethyl] benzoate

Details

• Internal ID: 2b7da4a6-f87e-477e-b237-a759257ea03e
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzoic acid esters
• IUPAC Name: [[4-(1H-imidazol-5-yl)-1-methyl-2-oxopyrrolidin-3-yl]-phenylmethyl] benzoate
• SMILES (Canonical): CN1CC(C(C1=O)C(C2=CC=CC=C2)OC(=O)C3=CC=CC=C3)C4=CN=CN4
• SMILES (Isomeric): CN1CC(C(C1=O)C(C2=CC=CC=C2)OC(=O)C3=CC=CC=C3)C4=CN=CN4
• InChI: InChI=1S/C22H21N3O3/c1-25-13-17(18-12-23-14-24-18)19(21(25)26)20(15-8-4-2-5-9-15)28-22(27)16-10-6-3-7-11-16/h2-12,14,17,19-20H,13H2,1H3,(H,23,24)
• InChI Key: MSVMMGAYQMSSSG-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₂₁N₃O₃
• Molecular Weight: 375.40 g/mol
• Exact Mass: 375.15829154 g/mol
• Topological Polar Surface Area (TPSA): 75.30 Ų
• XlogP: 2.50
• Atomic LogP (AlogP): 3.18
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9877	98.77%
Caco-2	+	0.6913	69.13%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.6934	69.34%
OATP2B1 inhibitior	-	0.7186	71.86%
OATP1B1 inhibitior	+	0.9137	91.37%
OATP1B3 inhibitior	+	0.9347	93.47%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.8448	84.48%
P-glycoprotein inhibitior	+	0.6113	61.13%
P-glycoprotein substrate	-	0.6553	65.53%
CYP3A4 substrate	+	0.5741	57.41%
CYP2C9 substrate	-	0.8086	80.86%
CYP2D6 substrate	-	0.8952	89.52%
CYP3A4 inhibition	-	0.7055	70.55%
CYP2C9 inhibition	-	0.5953	59.53%
CYP2C19 inhibition	+	0.6349	63.49%
CYP2D6 inhibition	-	0.8083	80.83%
CYP1A2 inhibition	-	0.5444	54.44%
CYP2C8 inhibition	-	0.7627	76.27%
CYP inhibitory promiscuity	-	0.6506	65.06%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7900	79.00%
Carcinogenicity (trinary)	Non-required	0.5611	56.11%
Eye corrosion	-	0.9878	98.78%
Eye irritation	-	0.9908	99.08%
Skin irritation	-	0.8112	81.12%
Skin corrosion	-	0.9521	95.21%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8737	87.37%
Micronuclear	+	0.8600	86.00%
Hepatotoxicity	+	0.6571	65.71%
skin sensitisation	-	0.9161	91.61%
Respiratory toxicity	+	0.8444	84.44%
Reproductive toxicity	+	0.7889	78.89%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	-	0.7212	72.12%
Acute Oral Toxicity (c)	III	0.6298	62.98%
Estrogen receptor binding	+	0.5986	59.86%
Androgen receptor binding	+	0.5471	54.71%
Thyroid receptor binding	-	0.4939	49.39%
Glucocorticoid receptor binding	+	0.6045	60.45%
Aromatase binding	+	0.7323	73.23%
PPAR gamma	-	0.6925	69.25%
Honey bee toxicity	-	0.8759	87.59%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.8004	80.04%

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	96.45%	96.09%
CHEMBL2581	P07339	Cathepsin D	95.84%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.55%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	92.96%	99.23%
CHEMBL221	P23219	Cyclooxygenase-1	90.90%	90.17%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	88.89%	94.08%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	87.97%	93.40%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.66%	86.33%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	86.28%	94.62%
CHEMBL2535	P11166	Glucose transporter	85.65%	98.75%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	83.97%	93.03%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.99%	95.89%
CHEMBL4208	P20618	Proteasome component C5	82.53%	90.00%

Plants that contains it

• Cynometra hankei

Cross-Links

• PubChem: 162869099
• LOTUS: LTS0246171
• wikiData: Q105171461