Details of the Drug

General Information of Drug (ID: DMR5DYK)

Drug Name

2,4-Dichlorobenzenemethanethiol

Synonyms

2,4-Dichlorobenzyl mercaptan; 59293-67-3; (2,4-Dichlorophenyl)methanethiol; 2,4-Dichlorobenzylmercaptan; 2,4-dichlorophenylmethanethiol; 2,4-Dichlorobenzenemethanethiol; 2,4-Dichloro-alpha-toluenethiol; 2,4-Dichlorotoluene-alpha-thiol; Benzenemethanethiol, 2,4-dichloro-; CHEMBL1224561; ZSPXTTVUJDSRNJ-UHFFFAOYSA-N; NSC33218; EINECS 261-687-2; AI3-31458; AC1Q3MDQ; ACMC-1B9KZ; AC1L3V0Z; SCHEMBL1802752; 2,4-Dichlorothiobenzyl Alcohol; ZSPXTTVUJDSRNJ-UHFFFAOYSA-; CTK5A9733; DTXSID70208016; MolPort-004-354-551

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)

193.09

Logarithm of the Partition Coefficient (xlogp)

3.5

Rotatable Bond Count (rotbonds)

1

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

1

Chemical Identifiers

Formula: C7H6Cl2S
IUPAC Name: (2,4-dichlorophenyl)methanethiol
Canonical SMILES: C1=CC(=C(C=C1Cl)Cl)CS
InChI: InChI=1S/C7H6Cl2S/c8-6-2-1-5(4-10)7(9)3-6/h1-3,10H,4H2
InChIKey: ZSPXTTVUJDSRNJ-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 95756
CAS Number: 59293-67-3
TTD ID: D0SZ9F

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.