Details of the Drug

General Information of Drug (ID: DMI89RL)

Drug Name

2-Chlorobenzenemethanethiol

Synonyms

2-Chlorobenzenemethanethiol; 39718-00-8; (2-Chlorophenyl)methanethiol; 2-Chlorobenzyl mercaptan; 2-Chlorobenzylmercaptan; 2-Chloro benzyl mercaptan; Benzenemethanethiol, 2-chloro-; CHEMBL1224556; WWFIIZLHSNBNTC-UHFFFAOYSA-N; 2-Chlorobenzyl mercaptan, 98%; o-chlorobenzylmercaptan; PubChem6836; AC1Q3PHW; AC1LBDF6; 2-chlorophenylmethanethiol; 2-chlorophenyl-methanethiol; 2-chloro-alpha-toluenethiol; ACMC-1CT33; SCHEMBL646102; (2-Chlorophenyl)methanethiol #; o-chlorotoluene-&#x3B1;-thiol; CTK3J1402

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)

158.65

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: C7H7ClS
IUPAC Name: (2-chlorophenyl)methanethiol
Canonical SMILES: C1=CC=C(C(=C1)CS)Cl
InChI: InChI=1S/C7H7ClS/c8-7-4-2-1-3-6(7)5-9/h1-4,9H,5H2
InChIKey: WWFIIZLHSNBNTC-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 580759
CAS Number: 39718-00-8
TTD ID: D0P3XW

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.