Details of the Drug

General Information of Drug (ID: DMNZS94)

Drug Name
Radicicol
Synonyms AC1L1JGN; CHEMBL3972342; CTK6B6269
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) 364.8
Logarithm of the Partition Coefficient (xlogp) 3.4
Rotatable Bond Count (rotbonds) 0
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C18H17ClO6
IUPAC Name
(4R,6R,8R,9Z,11E)-16-chloro-17,19-dihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaene-2,13-dione
Canonical SMILES
C[C@@H]1C[C@@H]2[C@H](O2)/C=C\\C=C\\C(=O)CC3=C(C(=CC(=C3Cl)O)O)C(=O)O1
InChI
InChI=1S/C18H17ClO6/c1-9-6-15-14(25-15)5-3-2-4-10(20)7-11-16(18(23)24-9)12(21)8-13(22)17(11)19/h2-5,8-9,14-15,21-22H,6-7H2,1H3/b4-2+,5-3-/t9-,14-,15-/m1/s1
InChIKey
WYZWZEOGROVVHK-GTMNPGAYSA-N
Cross-matching ID
PubChem CID
6323491
ChEBI ID
CHEBI:556075
CAS Number
12772-57-5
DrugBank ID
DB03758
TTD ID
D0ZA6G

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Heat shock protein 90 alpha (HSP90A) TT78R5H HS90A_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

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
Heat shock protein 90 alpha (HSP90A) DTT HSP90AA1 3.96E-01 0.18 0.48
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 High-throughput screening assay for inhibitors of heat-shock protein 90 ATPase activity. Anal Biochem. 2004 Apr 15;327(2):176-83.