Details of the Drug

General Information of Drug (ID: DM7XK28)

Drug Name

Benzylsulfinic Acid

Synonyms

phenylmethanesulfinic acid; 4403-73-0; Benzenemethanesulfinic acid; Benzylfulfinic acid; AC1MNXPH; SCHEMBL50116; SCHEMBL14899852; MolPort-006-168-965; ZINC12503424

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)

156.2

Logarithm of the Partition Coefficient (xlogp)

1.1

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C7H8O2S
IUPAC Name: phenylmethanesulfinic acid
Canonical SMILES: C1=CC=C(C=C1)CS(=O)O
InChI: InChI=1S/C7H8O2S/c8-10(9)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,8,9)
InChIKey: NVSONFIVLCXXDH-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 3311411
UNII: 5BRP81V98H
DrugBank ID: DB03297
TTD ID: D0PA1G

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Chymase (CYM)	TT8VUE0	CMA1_HUMAN	Inhibitor	[1]
Serine protease hepsin (HPN)	TT25MVL	HEPS_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease

Discovery agent

ICD Disease Classification

N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Chymase (CYM)	DTT	CMA1	3.36E-05	-0.62	-3.21

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

1	The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42.