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]
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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
CAS Number: 4498-99-1
TTD ID: D0K3SZ

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.