Details of the Drug

General Information of Drug (ID: DMZN0RW)

Drug Name

S 3025

Synonyms

PMSF; Phenylmethylsulfonyl fluoride; phenylmethanesulfonyl fluoride; 329-98-6; Benzylsulfonyl fluoride; Benzenemethanesulfonyl fluoride; alpha-TOLUENESULFONYL FLUORIDE; Benzylsulphonyl fluoride; alpha-Toluenesulphonyl fluoride; Phenylmethylsulfonylfluoride; Phenylmethylsulphonyl fluoride; NSC 88499; UNII-57KD15003I; EINECS 206-350-2; BRN 2088311; CHEMBL190503; CHEBI:8102; alpha-Toluenesulfonyl fluoride; fluorobenzylsulfone; YBYRMVIVWMBXKQ-UHFFFAOYSA-N; MFCD00007424; PHENYLMETHANESULPHONYL FLUORIDE; 57KD15003I; phenyl methyl

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

174.19

Logarithm of the Partition Coefficient (xlogp)

1.3

Rotatable Bond Count (rotbonds)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

Chemical Identifiers

Formula: C7H7FO2S
IUPAC Name: phenylmethanesulfonyl fluoride
Canonical SMILES: C1=CC=C(C=C1)CS(=O)(=O)F
InChI: InChI=1S/C7H7FO2S/c8-11(9,10)6-7-4-2-1-3-5-7/h1-5H,6H2
InChIKey: YBYRMVIVWMBXKQ-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 4784
ChEBI ID: CHEBI:8102
CAS Number: 329-98-6
TTD ID: D0S5RY
VARIDT ID: DR01426

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Glucose-6-phosphate translocase (SLC37A4)	TT1KPBZ	G6PT1_HUMAN	Inhibitor	[1]

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Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
Carboxylesterase 3 (CES3)	OT00OP43	EST3_HUMAN	Gene/Protein Processing	[2]
Cholinesterase (BCHE)	OTOH3WQ9	CHLE_HUMAN	Gene/Protein Processing	[3]
Cocaine esterase (CES2)	OTC647SQ	EST2_HUMAN	Gene/Protein Processing	[2]
Liver carboxylesterase 1 (CES1)	OT9L0LR8	EST1_HUMAN	Gene/Protein Processing	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Prolonged blood glucose reduction in mrp-2 deficient rats (GY/TR(-)) by the glucose-6-phosphate translocase inhibitor S 3025. Biochim Biophys Acta. 2002 Jan 15;1569(1-3):105-10.
2	Human and rodent carboxylesterases: immunorelatedness, overlapping substrate specificity, differential sensitivity to serine enzyme inhibitors, and tumor-related expression. Drug Metab Dispos. 2002 May;30(5):541-7.
3	Phenyl valerate esterase activity of human butyrylcholinesterase. Arch Toxicol. 2017 Oct;91(10):3295-3305.