Details of the Drug

General Information of Drug (ID: DMN61Q5)

Drug Name

3,4-Dichlorobenzenemethanethiol

Synonyms

3,4-Dichlorobenzyl mercaptan; 36480-40-7; 3,4-Dichlorobenzenemethanethiol; (3,4-Dichlorophenyl)methanethiol; 3,4-Dichlorotoluene-alpha-thiol; CHEMBL1224626; CEGBRSQPRQXALB-UHFFFAOYSA-N; Benzenemethanethiol, 3,4-dichloro-; EINECS 253-054-4; AC1L3NZT; ACMC-1AEX5; AC1Q3O9X; 3,4-dichlorobenzylmercaptan; SCHEMBL232137; CTK3J7596; 3,4-Dichloro-alpha-toluenethiol; DTXSID50189990; MolPort-002-498-119; ZINC4802670; (3,4-Dichlorophenyl)methanethiol #; (3,4-Dichloro-phenyl)-methanethiol; BDBM50325571; MFCD00039651; GEO-00980

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)

3.7

Rotatable Bond Count (rotbonds)

1

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

1

Chemical Identifiers

Formula: C7H6Cl2S
IUPAC Name: (3,4-dichlorophenyl)methanethiol
Canonical SMILES: C1=CC(=C(C=C1CS)Cl)Cl
InChI: InChI=1S/C7H6Cl2S/c8-6-2-1-5(4-10)3-7(6)9/h1-3,10H,4H2
InChIKey: CEGBRSQPRQXALB-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 118986
CAS Number: 36480-40-7
TTD ID: D0Z0BB

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.