methyl N-[5-[[3-(methoxycarbonylamino)-4-methylphenyl]carbamoylamino]-2-methylphenyl]carbamate

Details

• Internal ID: 39ef0571-98df-4c88-980d-ad47b3aa17e7
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Phenylcarbamic acid esters
• IUPAC Name: methyl N-[5-[[3-(methoxycarbonylamino)-4-methylphenyl]carbamoylamino]-2-methylphenyl]carbamate
• InChI: InChI=1S/C19H22N4O5/c1-11-5-7-13(9-15(11)22-18(25)27-3)20-17(24)21-14-8-6-12(2)16(10-14)23-19(26)28-4/h5-10H,1-4H3,(H,22,25)(H,23,26)(H2,20,21,24)
• InChI Key: NTCBTPOLJUBKRI-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₂N₄O₅
• Molecular Weight: 386.40 g/mol
• Exact Mass: 386.15901982 g/mol
• Topological Polar Surface Area (TPSA): 118.00 Ų
• XlogP: 2.40
• Atomic LogP (AlogP): 4.30
• H-Bond Acceptor: 5
• H-Bond Donor: 4
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7629	76.29%
Caco-2	-	0.5590	55.90%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.7684	76.84%
OATP2B1 inhibitior	-	0.8562	85.62%
OATP1B1 inhibitior	+	0.9690	96.90%
OATP1B3 inhibitior	+	0.9332	93.32%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	+	0.9491	94.91%
P-glycoprotein inhibitior	+	0.7387	73.87%
P-glycoprotein substrate	-	0.9354	93.54%
CYP3A4 substrate	-	0.6220	62.20%
CYP2C9 substrate	-	0.6039	60.39%
CYP2D6 substrate	-	0.7615	76.15%
CYP3A4 inhibition	-	0.6532	65.32%
CYP2C9 inhibition	+	0.5594	55.94%
CYP2C19 inhibition	+	0.5277	52.77%
CYP2D6 inhibition	-	0.8932	89.32%
CYP1A2 inhibition	+	0.7294	72.94%
CYP2C8 inhibition	-	0.7050	70.50%
CYP inhibitory promiscuity	+	0.6621	66.21%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6310	63.10%
Carcinogenicity (trinary)	Non-required	0.6331	63.31%
Eye corrosion	-	0.9859	98.59%
Eye irritation	-	0.9409	94.09%
Skin irritation	-	0.8766	87.66%
Skin corrosion	-	0.9694	96.94%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8030	80.30%
Micronuclear	+	0.8000	80.00%
Hepatotoxicity	-	0.5000	50.00%
skin sensitisation	-	0.9358	93.58%
Respiratory toxicity	-	0.7000	70.00%
Reproductive toxicity	+	0.5333	53.33%
Mitochondrial toxicity	-	0.5125	51.25%
Nephrotoxicity	+	0.7044	70.44%
Acute Oral Toxicity (c)	III	0.4239	42.39%
Estrogen receptor binding	+	0.7686	76.86%
Androgen receptor binding	+	0.8269	82.69%
Thyroid receptor binding	+	0.7656	76.56%
Glucocorticoid receptor binding	+	0.6668	66.68%
Aromatase binding	-	0.5138	51.38%
PPAR gamma	+	0.7592	75.92%
Honey bee toxicity	-	0.9748	97.48%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	-	0.5000	50.00%
Fish aquatic toxicity	+	0.9932	99.32%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1913	P09619	Platelet-derived growth factor receptor beta	99.48%	95.70%
CHEMBL5122	Q16832	Discoidin domain-containing receptor 2	96.45%	92.73%
CHEMBL5319	Q08345	Epithelial discoidin domain-containing receptor 1	95.85%	90.30%
CHEMBL1868	P17948	Vascular endothelial growth factor receptor 1	95.30%	96.47%
CHEMBL1936	P10721	Stem cell growth factor receptor	94.42%	84.17%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	93.45%	81.11%
CHEMBL3401	O75469	Pregnane X receptor	92.06%	94.73%
CHEMBL3085	P43003	Excitatory amino acid transporter 1	90.54%	94.67%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.75%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.71%	86.33%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	87.40%	94.33%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	87.10%	91.07%
CHEMBL340	P08684	Cytochrome P450 3A4	86.94%	91.19%
CHEMBL2721	P43005	Excitatory amino acid transporter 3	85.79%	93.50%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.58%	96.00%
CHEMBL4973	P43004	Excitatory amino acid transporter 2	83.73%	98.75%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.69%	91.11%
CHEMBL2409	P34913	Epoxide hydratase	83.09%	94.09%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.54%	94.00%
CHEMBL2535	P11166	Glucose transporter	82.50%	98.75%
CHEMBL279	P35968	Vascular endothelial growth factor receptor 2	82.03%	95.52%
CHEMBL1287628	Q9Y5S8	NADPH oxidase 1	81.40%	95.48%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.18%	90.71%
CHEMBL4208	P20618	Proteasome component C5	80.63%	90.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.16%	99.17%
CHEMBL1974	P36888	Tyrosine-protein kinase receptor FLT3	80.05%	91.83%

Plants that contains it

• Pinus armandii

Cross-Links

• PubChem: 57981764
• LOTUS: LTS0091204
• wikiData: Q105185368