1-Benzhydryl-3-[4-(methoxy-quinolin-8-ylamino)-pentyl]-urea

Details

• Internal ID: d5bbe326-eee7-4ddd-a949-9dbe0b87bd46
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Diphenylmethanes
• IUPAC Name: 1-(3-benzylphenyl)-3-[4-[(3-methoxynaphthalen-1-yl)amino]pentyl]urea
• SMILES (Canonical): CC(CCCNC(=O)NC1=CC=CC(=C1)CC2=CC=CC=C2)NC3=CC(=CC4=CC=CC=C43)OC
• SMILES (Isomeric): CC(CCCNC(=O)NC1=CC=CC(=C1)CC2=CC=CC=C2)NC3=CC(=CC4=CC=CC=C43)OC
• InChI: InChI=1S/C30H33N3O2/c1-22(32-29-21-27(35-2)20-25-14-6-7-16-28(25)29)10-9-17-31-30(34)33-26-15-8-13-24(19-26)18-23-11-4-3-5-12-23/h3-8,11-16,19-22,32H,9-10,17-18H2,1-2H3,(H2,31,33,34)
• InChI Key: IKHVNSQXSIEHOC-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₃₃N₃O₂
• Molecular Weight: 467.60 g/mol
• Exact Mass: 467.25727730 g/mol
• Topological Polar Surface Area (TPSA): 62.40 Ų
• XlogP: 6.90
• Atomic LogP (AlogP): 6.84
• H-Bond Acceptor: 3
• H-Bond Donor: 3
• Rotatable Bonds: 10

Synonyms

• 1-(3-benzylphenyl)-3-[4-[(3-methoxy-1-naphthyl)amino]pentyl]urea

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9929	99.29%
Caco-2	-	0.7013	70.13%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.5958	59.58%
OATP2B1 inhibitior	-	0.8546	85.46%
OATP1B1 inhibitior	+	0.8950	89.50%
OATP1B3 inhibitior	+	0.9422	94.22%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	+	0.9922	99.22%
P-glycoprotein inhibitior	+	0.9250	92.50%
P-glycoprotein substrate	+	0.7507	75.07%
CYP3A4 substrate	+	0.6261	62.61%
CYP2C9 substrate	-	0.5814	58.14%
CYP2D6 substrate	+	0.5000	50.00%
CYP3A4 inhibition	-	0.5837	58.37%
CYP2C9 inhibition	-	0.6127	61.27%
CYP2C19 inhibition	+	0.6469	64.69%
CYP2D6 inhibition	+	0.5451	54.51%
CYP1A2 inhibition	+	0.7379	73.79%
CYP2C8 inhibition	+	0.5719	57.19%
CYP inhibitory promiscuity	+	0.8550	85.50%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8000	80.00%
Carcinogenicity (trinary)	Non-required	0.6078	60.78%
Eye corrosion	-	0.9885	98.85%
Eye irritation	-	0.9883	98.83%
Skin irritation	-	0.7898	78.98%
Skin corrosion	-	0.9345	93.45%
Ames mutagenesis	+	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.9562	95.62%
Micronuclear	+	0.6600	66.00%
Hepatotoxicity	-	0.6000	60.00%
skin sensitisation	-	0.9000	90.00%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	+	0.8202	82.02%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	-	0.7736	77.36%
Acute Oral Toxicity (c)	III	0.6940	69.40%
Estrogen receptor binding	+	0.7283	72.83%
Androgen receptor binding	+	0.9560	95.60%
Thyroid receptor binding	+	0.6444	64.44%
Glucocorticoid receptor binding	+	0.6444	64.44%
Aromatase binding	-	0.4868	48.68%
PPAR gamma	+	0.7282	72.82%
Honey bee toxicity	-	0.9175	91.75%
Biodegradation	-	0.9750	97.50%
Crustacea aquatic toxicity	+	0.5500	55.00%
Fish aquatic toxicity	+	0.8891	88.91%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	95.36%	95.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.34%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.57%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.42%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.20%	96.09%
CHEMBL2535	P11166	Glucose transporter	93.82%	98.75%
CHEMBL2581	P07339	Cathepsin D	93.63%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	93.04%	94.73%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	91.63%	99.23%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	91.57%	96.00%
CHEMBL221	P23219	Cyclooxygenase-1	91.07%	90.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.33%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.23%	94.45%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	90.20%	99.15%
CHEMBL3085	P43003	Excitatory amino acid transporter 1	89.36%	94.67%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	88.04%	95.17%
CHEMBL1255126	O15151	Protein Mdm4	87.30%	90.20%
CHEMBL2179	P04062	Beta-glucocerebrosidase	85.12%	85.31%
CHEMBL3902	P09211	Glutathione S-transferase Pi	84.82%	93.81%
CHEMBL340	P08684	Cytochrome P450 3A4	83.30%	91.19%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	82.82%	92.08%
CHEMBL2885	P07451	Carbonic anhydrase III	81.15%	87.45%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	81.15%	94.23%
CHEMBL5028	O14672	ADAM10	80.83%	97.50%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.66%	95.89%
CHEMBL4531	P17931	Galectin-3	80.38%	96.90%
CHEMBL1741221	Q9Y4P1	Cysteine protease ATG4B	80.32%	87.50%

Plants that contains it

• Benincasa hispida
• Castanea mollissima
• Glycyrrhiza uralensis

Cross-Links

• PubChem: 49771751
• NPASS: NPC84279