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-α-thiol; CTK3J1402
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
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
ChEBI ID
CHEMBL1224556
CAS Number
39718-00-8
TTD ID
D0P3XW
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug

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]
Molecular Interaction Atlas (MIA) 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.