Details of the Drug

General Information of Drug (ID: DM3S2P8)

Drug Name
4-Methylbenzenemethanethiol
Synonyms
4498-99-1; 4-Methylbenzyl Mercaptan; (4-Methylphenyl)methanethiol; p-Xylene-alpha-thiol; alpha-Mercapto-p-xylene; 4-Methylbenzenemethanethiol; 4-Methylbenzylmercaptan; Benzenemethanethiol, 4-methyl-; CHEMBL1224559; AGFYZLVFPSGUIX-UHFFFAOYSA-N; P-Xylyl Mercaptan; (4-methylphenyl)methane-1-thiol; p-tolylmethanethiol; NSC79870; EINECS 224-796-6; AC1L2UTO; AC1Q7GOJ; ACMC-1AQT2; 4-Methyl-alpha-toluenethiol; SCHEMBL385561; PARA-XYLENE-ALPHA-THIOL; (4-Methylphenyl)methanethiol #; CTK3J1384; DTXSID30196349; MolPort-000-146-954
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 138.23
Logarithm of the Partition Coefficient (xlogp) 2.6
Rotatable Bond Count (rotbonds) 1
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 1
Chemical Identifiers
Formula
C8H10S
IUPAC Name
(4-methylphenyl)methanethiol
Canonical SMILES
CC1=CC=C(C=C1)CS
InChI
InChI=1S/C8H10S/c1-7-2-4-8(6-9)5-3-7/h2-5,9H,6H2,1H3
InChIKey
AGFYZLVFPSGUIX-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
78252
ChEBI ID
CHEMBL1224559
CAS Number
4498-99-1
TTD ID
D0K3SZ
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Indoleamine 2,3-dioxygenase 1 (IDO1) TTZJYKH I23O1_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 S-benzylisothiourea derivatives as small-molecule inhibitors of indoleamine-2,3-dioxygenase. Bioorg Med Chem Lett. 2010 Sep 1;20(17):5126-9.