Details of the Drug

General Information of Drug (ID: DMVYIN2)

Drug Name
6-Phenoxy-hexane-1-thiol
Synonyms CHEMBL109796; 6-phenoxyhexane-1-thiol; 1-Hexanethiol, 6-phenoxy-; SCHEMBL5679745; MolPort-020-180-823; BDBM50223652; AKOS018584222; MCULE-9521857089
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) 210.34
Logarithm of the Partition Coefficient (xlogp) 4
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C12H18OS
IUPAC Name
6-phenoxyhexane-1-thiol
Canonical SMILES
C1=CC=C(C=C1)OCCCCCCS
InChI
InChI=1S/C12H18OS/c14-11-7-2-1-6-10-13-12-8-4-3-5-9-12/h3-5,8-9,14H,1-2,6-7,10-11H2
InChIKey
QUBILGABLBGKPV-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
11298778
ChEBI ID
CHEMBL109796
TTD ID
D09YBN
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Histone deacetylase (HDAC) TTBH0VX NOUNIPROTAC Inhibitor [1]
Histone deacetylase 1 (HDAC1) TT6R7JZ HDAC1_HUMAN Inhibitor [1]
Histone deacetylase 10 (HDAC10) TTYHPU6 HDA10_HUMAN Inhibitor [1]
Histone deacetylase 2 (HDAC2) TTSHTOI HDAC2_HUMAN Inhibitor [1]
Histone deacetylase 4 (HDAC4) TTTQGH8 HDAC4_HUMAN Inhibitor [1]
Histone deacetylase 6 (HDAC6) TT5ZKDI HDAC6_HUMAN Inhibitor [1]
Histone deacetylase 8 (HDAC8) TTT6LFV HDAC8_HUMAN Inhibitor [1]
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Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Histone deacetylase 1 (HDAC1) DTT HDAC1 6.27E-01 0.11 0.33
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Novel inhibitors of human histone deacetylases: design, synthesis, enzyme inhibition, and cancer cell growth inhibition of SAHA-based non-hydroxama... J Med Chem. 2005 Feb 24;48(4):1019-32.