Sulfaperin

Details

• Internal ID: c03f3806-a1ae-4ee1-8d95-830bcf2b0c0a
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzenesulfonamides > Aminobenzenesulfonamides
• IUPAC Name: 4-amino-N-(5-methylpyrimidin-2-yl)benzenesulfonamide
• InChI: InChI=1S/C11H12N4O2S/c1-8-6-13-11(14-7-8)15-18(16,17)10-4-2-9(12)3-5-10/h2-7H,12H2,1H3,(H,13,14,15)
• InChI Key: DZQVFHSCSRACSX-UHFFFAOYSA-N
• Popularity: 56 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₂N₄O₂S
• Molecular Weight: 264.31 g/mol
• Exact Mass: 264.06809681 g/mol
• Topological Polar Surface Area (TPSA): 106.00 Ų
• XlogP: 0.30
• Atomic LogP (AlogP): 1.17
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

• 599-88-2
• Sulfaperine
• 4-amino-N-(5-methylpyrimidin-2-yl)benzenesulfonamide
• Isosulfamerazine
• Demosulfan
• 5-Methylsulfadiazine
• Sulfaperinum
• Archisulfa
• Chemiopen
• Sulfaperina
• Anastaf
• Avissul
• Sulfaperin [INN]
• 4-Amino-N-(5-methyl-2-pyrimidinyl)benzenesulfonamide
• 2-(Sulfanilamido)-5-methylpyrimidine
• Benzenesulfonamide, 4-amino-N-(5-methyl-2-pyrimidinyl)-
• 2-(p-Aminobenzenesulfonamido)-5-methylpyrimidine
• Methylsulfadiazin; Pallidin
• W5E840UV9P
• Sulfatreis
• Sulfopirimidine
• DTXSID2057782
• Sulfaperin (INN)
• BT-325
• Risulfasens
• Novosul
• Orosulfan
• Pallidin
• Retardon
• Sulpenta
• Durisan saft
• Methylsulfadiazin
• Ultrasulfon sirup
• Ipersulfidin sirup
• Pallidin (pharmaceutical)
• Sulfaperine [INN-French]
• Sulfaperinum [INN-Latin]
• Sulfaperina [INN-Spanish]
• N1-(5-Methyl-2-pyrimidinyl)sulfanilamide
• EINECS 209-976-4
• BT 325
• BRN 0249118
• UNII-W5E840UV9P
• Methylsulfadiazine
• SULFAPERINE [MI]
• Sulfanilamide, N1-(5-methyl-2-pyrimidinyl)-
• SULFAPERIN [MART.]
• N(sup 1)-(5-Methyl-2-pyrimidinyl)sulfanilamide
• SULFAPERIN [WHO-DD]
• 5-25-10-00192 (Beilstein Handbook Reference)
• SCHEMBL151755
• Sulfanilamide, N(sup 1)-(5-methyl-2-pyrimidinyl)-
• CHEMBL2105499
• DTXCID3031571
• GTPL12742
• CHEBI:131722
• Tox21_113864
• MFCD00865027
• AKOS015998335
• DB13320
• SB58049
• NCGC00253749-01
• CAS-599-88-2
• LS-08272
• Sulfaperin 100 microg/mL in Acetonitrile
• FT-0742729
• N(1)-(5-methyl-2-pyrimidinyl)sulfanilamide
• D07240
• SR-01000945266
• Q6577298
• SR-01000945266-1
• 4-Amino-N-(5-methylpyrimidin-2-yl)benzene-1-sulfonamide

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9820	98.20%
Caco-2	+	0.7572	75.72%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	+	0.9286	92.86%
Subcellular localzation	Mitochondria	0.5976	59.76%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9788	97.88%
OATP1B3 inhibitior	+	0.9496	94.96%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.8573	85.73%
P-glycoprotein inhibitior	-	0.9421	94.21%
P-glycoprotein substrate	-	0.9214	92.14%
CYP3A4 substrate	-	0.7675	76.75%
CYP2C9 substrate	-	0.7411	74.11%
CYP2D6 substrate	-	0.8250	82.50%
CYP3A4 inhibition	-	0.9065	90.65%
CYP2C9 inhibition	-	0.9175	91.75%
CYP2C19 inhibition	-	0.9567	95.67%
CYP2D6 inhibition	-	0.9471	94.71%
CYP1A2 inhibition	-	0.9473	94.73%
CYP2C8 inhibition	-	0.9776	97.76%
CYP inhibitory promiscuity	-	0.8301	83.01%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8013	80.13%
Carcinogenicity (trinary)	Non-required	0.4912	49.12%
Eye corrosion	-	0.9917	99.17%
Eye irritation	-	0.8748	87.48%
Skin irritation	-	0.6491	64.91%
Skin corrosion	-	0.9553	95.53%
Ames mutagenesis	-	0.7700	77.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7689	76.89%
Micronuclear	+	0.9300	93.00%
Hepatotoxicity	+	0.9000	90.00%
skin sensitisation	-	0.9013	90.13%
Respiratory toxicity	+	0.8222	82.22%
Reproductive toxicity	+	0.5667	56.67%
Mitochondrial toxicity	+	0.9125	91.25%
Nephrotoxicity	-	0.5766	57.66%
Acute Oral Toxicity (c)	III	0.7736	77.36%
Estrogen receptor binding	-	0.8035	80.35%
Androgen receptor binding	-	0.8544	85.44%
Thyroid receptor binding	-	0.6262	62.62%
Glucocorticoid receptor binding	-	0.9043	90.43%
Aromatase binding	-	0.6509	65.09%
PPAR gamma	-	0.7757	77.57%
Honey bee toxicity	-	0.9546	95.46%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	-	0.8600	86.00%
Fish aquatic toxicity	+	0.7490	74.90%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3401	O75469	Pregnane X receptor	96.30%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.33%	95.56%
CHEMBL3038469	P24941	CDK2/Cyclin A	93.51%	91.38%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	93.17%	96.90%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	91.62%	96.00%
CHEMBL1952	P04818	Thymidylate synthase	91.49%	93.53%
CHEMBL284	P27487	Dipeptidyl peptidase IV	90.22%	95.69%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.28%	96.09%
CHEMBL301	P24941	Cyclin-dependent kinase 2	86.93%	91.23%
CHEMBL1287628	Q9Y5S8	NADPH oxidase 1	85.98%	95.48%
CHEMBL3055	P50613	Cyclin-dependent kinase 7	85.35%	81.88%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	85.22%	81.11%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	84.31%	96.67%
CHEMBL308	P06493	Cyclin-dependent kinase 1	83.92%	91.73%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.39%	94.00%
CHEMBL255	P29275	Adenosine A2b receptor	82.80%	98.59%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	82.19%	93.65%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	81.44%	95.83%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 68933
• LOTUS: LTS0134163
• wikiData: Q6577298