Details of the Drug

General Information of Drug (ID: DMVFLCM)

Drug Name
4-Methoxybenzenemethanethiol
Synonyms
6258-60-2; 4-Methoxy-alpha-toluenethiol; 4-Methoxybenzyl mercaptan; 4-methoxybenzylmercaptan; (4-Methoxyphenyl)methanethiol; 4-Methoxy Benzylmercaptan; Benzenemethanethiol, 4-methoxy-; p-Methoxybenzyl Mercaptan; 4-Methoxy benzyl mercaptan; 4-Methoxy-; p-Methoxybenzylthiol; p-Methoxybenzylmercaptan; p-Methoxy-.alpha.-toluenethiol; 4-Methoxy-.alpha.-toluenethiol; CHEMBL1224560; PTDVPWWJRCOIIO-UHFFFAOYSA-N; 4-Methoxy-alpha-toluenethiol, 95%; 4-methoxybenzylthiol; EINECS 228-393-6
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) 154.23
Logarithm of the Partition Coefficient (xlogp) 2.1
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C8H10OS
IUPAC Name
(4-methoxyphenyl)methanethiol
Canonical SMILES
COC1=CC=C(C=C1)CS
InChI
InChI=1S/C8H10OS/c1-9-8-4-2-7(6-10)3-5-8/h2-5,10H,6H2,1H3
InChIKey
PTDVPWWJRCOIIO-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
80407
ChEBI ID
CHEMBL1224560
CAS Number
6258-60-2
TTD ID
D08PIF
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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.