2-[[3-[(3,4-difluorophenyl)sulfonylamino]benzoyl]amino]-N-(4-fluorophenyl)benzamide

Details

• Internal ID: 0c49bd30-5dbb-47d4-8f2f-f4fe8292b544
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Anilides > Aromatic anilides > Benzanilides
• IUPAC Name: 2-[[3-[(3,4-difluorophenyl)sulfonylamino]benzoyl]amino]-N-(4-fluorophenyl)benzamide
• SMILES (Canonical): C1=CC=C(C(=C1)C(=O)NC2=CC=C(C=C2)F)NC(=O)C3=CC(=CC=C3)NS(=O)(=O)C4=CC(=C(C=C4)F)F
• SMILES (Isomeric): C1=CC=C(C(=C1)C(=O)NC2=CC=C(C=C2)F)NC(=O)C3=CC(=CC=C3)NS(=O)(=O)C4=CC(=C(C=C4)F)F
• InChI: InChI=1S/C26H18F3N3O4S/c27-17-8-10-18(11-9-17)30-26(34)21-6-1-2-7-24(21)31-25(33)16-4-3-5-19(14-16)32-37(35,36)20-12-13-22(28)23(29)15-20/h1-15,32H,(H,30,34)(H,31,33)
• InChI Key: UQUXMBDAOCUYHF-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₁₈F₃N₃O₄S
• Molecular Weight: 525.50 g/mol
• Exact Mass: 525.09701172 g/mol
• Topological Polar Surface Area (TPSA): 113.00 Ų
• XlogP: 5.00
• Atomic LogP (AlogP): 5.41
• H-Bond Acceptor: 4
• H-Bond Donor: 3
• Rotatable Bonds: 7

Synonyms

• Z56872605

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7118	71.18%
Caco-2	-	0.7958	79.58%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.7502	75.02%
OATP2B1 inhibitior	-	0.7129	71.29%
OATP1B1 inhibitior	+	0.9282	92.82%
OATP1B3 inhibitior	+	0.9451	94.51%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.9204	92.04%
P-glycoprotein inhibitior	+	0.6782	67.82%
P-glycoprotein substrate	-	0.5754	57.54%
CYP3A4 substrate	+	0.5109	51.09%
CYP2C9 substrate	-	0.8000	80.00%
CYP2D6 substrate	-	0.8757	87.57%
CYP3A4 inhibition	-	0.6093	60.93%
CYP2C9 inhibition	-	0.6855	68.55%
CYP2C19 inhibition	-	0.6657	66.57%
CYP2D6 inhibition	-	0.8810	88.10%
CYP1A2 inhibition	-	0.7510	75.10%
CYP2C8 inhibition	+	0.8577	85.77%
CYP inhibitory promiscuity	+	0.6877	68.77%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5419	54.19%
Carcinogenicity (trinary)	Non-required	0.6104	61.04%
Eye corrosion	-	0.9801	98.01%
Eye irritation	-	0.9138	91.38%
Skin irritation	-	0.8616	86.16%
Skin corrosion	-	0.9715	97.15%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7099	70.99%
Micronuclear	+	0.9300	93.00%
Hepatotoxicity	+	0.6750	67.50%
skin sensitisation	-	0.8898	88.98%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	-	0.7222	72.22%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	+	0.8058	80.58%
Acute Oral Toxicity (c)	III	0.6878	68.78%
Estrogen receptor binding	+	0.6822	68.22%
Androgen receptor binding	+	0.6424	64.24%
Thyroid receptor binding	+	0.6470	64.70%
Glucocorticoid receptor binding	+	0.6820	68.20%
Aromatase binding	-	0.5866	58.66%
PPAR gamma	+	0.7236	72.36%
Honey bee toxicity	-	0.9190	91.90%
Biodegradation	-	0.9750	97.50%
Crustacea aquatic toxicity	+	0.5100	51.00%
Fish aquatic toxicity	+	1.0000	100.00%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	99.61%	96.38%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	99.30%	81.11%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	99.10%	87.67%
CHEMBL240	Q12809	HERG	98.21%	89.76%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	98.09%	95.56%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	98.00%	98.75%
CHEMBL2535	P11166	Glucose transporter	97.54%	98.75%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	97.19%	93.03%
CHEMBL2409	P34913	Epoxide hydratase	96.33%	94.09%
CHEMBL3401	O75469	Pregnane X receptor	95.86%	94.73%
CHEMBL3085	P43003	Excitatory amino acid transporter 1	94.57%	94.67%
CHEMBL1952	P04818	Thymidylate synthase	94.31%	93.53%
CHEMBL3714130	P46095	G-protein coupled receptor 6	94.26%	97.36%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	94.24%	99.23%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	93.70%	91.24%
CHEMBL4531	P17931	Galectin-3	90.70%	96.90%
CHEMBL2104	Q99571	P2X purinoceptor 4	90.31%	97.50%
CHEMBL2321614	Q9NPC2	Potassium channel subfamily K member 9	90.22%	80.00%
CHEMBL245	P20309	Muscarinic acetylcholine receptor M3	90.05%	97.53%
CHEMBL3902	P09211	Glutathione S-transferase Pi	89.42%	93.81%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.49%	86.33%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	88.13%	94.33%
CHEMBL3038469	P24941	CDK2/Cyclin A	88.05%	91.38%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	87.79%	97.21%
CHEMBL3180	O00748	Carboxylesterase 2	87.61%	90.00%
CHEMBL1255126	O15151	Protein Mdm4	87.53%	90.20%
CHEMBL2782	P35610	Acyl coenzyme A:cholesterol acyltransferase 1	86.22%	91.65%
CHEMBL4973	P43004	Excitatory amino acid transporter 2	86.15%	98.75%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	86.02%	86.92%
CHEMBL1287628	Q9Y5S8	NADPH oxidase 1	85.98%	95.48%
CHEMBL340	P08684	Cytochrome P450 3A4	85.79%	91.19%
CHEMBL4530	P00488	Coagulation factor XIII	85.01%	96.00%
CHEMBL1829	O15379	Histone deacetylase 3	84.50%	95.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.26%	96.00%
CHEMBL2815	P04629	Nerve growth factor receptor Trk-A	84.15%	87.16%
CHEMBL2716	Q8WUI4	Histone deacetylase 7	83.39%	89.44%
CHEMBL4179	P45984	c-Jun N-terminal kinase 2	83.30%	90.75%
CHEMBL2096618	P11274	Bcr/Abl fusion protein	82.77%	85.83%
CHEMBL2216739	Q92523	Carnitine O-palmitoyltransferase 1, muscle isoform	82.18%	88.33%
CHEMBL2721	P43005	Excitatory amino acid transporter 3	82.14%	93.50%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	81.25%	82.69%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.02%	90.71%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.48%	94.00%
CHEMBL4581	P52732	Kinesin-like protein 1	80.30%	93.18%

Plants that contains it

• Phlomis aurea

Cross-Links

• PubChem: 2421196
• LOTUS: LTS0267817
• wikiData: Q105277465