Details of the Drug

General Information of Drug (ID: DMKTSPM)

Drug Name

4-Chlorobenzenemethanethiol

Synonyms

4-Chlorobenzyl mercaptan; 6258-66-8; 4-Chlorobenzenemethanethiol; 4-Chlorobenzylmercaptan; (4-Chlorophenyl)methanethiol; p-Chlorobenzyl mercaptan; Benzenemethanethiol, 4-chloro-; p-Chlorotoluene-alpha-thiol; 4-Chloro benzyl mercaptan; 4-chloro-alpha-toluenethiol; CHEMBL1224555; GKQXPTHQTXCXEV-UHFFFAOYSA-N; EINECS 228-395-7; 4-chlor-benzylthiol; 4-chlorobenzyl thiol; p-chlorobenzylmercaptan; PubChem6838; NSC 108735; 4-chloro-benzylmercaptan; AC1L2ZDM; 4-chlorophenylmethanethiol; ACMC-1BE9W; 4-chlorophenyl methanethiol; AC1Q3NX5

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)

2.9

Rotatable Bond Count (rotbonds)

1

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

1

Chemical Identifiers

Formula: C7H7ClS
IUPAC Name: (4-chlorophenyl)methanethiol
Canonical SMILES: C1=CC(=CC=C1CS)Cl
InChI: InChI=1S/C7H7ClS/c8-7-3-1-6(5-9)2-4-7/h1-4,9H,5H2
InChIKey: GKQXPTHQTXCXEV-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 80409
CAS Number: 6258-66-8
TTD ID: D09ZJW

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.