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]
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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
CAS Number: 6258-60-2
TTD ID: D08PIF

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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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.