Details of the Drug

General Information of Drug (ID: DMZKYMI)

Drug Name
PMID27454349-Compound-98
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 442.6
Logarithm of the Partition Coefficient (xlogp) 5.7
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C29H43FO2
IUPAC Name
(1R,3Z,5S)-3-[(2E)-2-[(3aS,7aS)-1-[(E,2S)-6-ethyl-6-hydroxyoct-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-5-fluoro-4-methylidenecyclohexan-1-ol
Canonical SMILES
CCC(CC)(/C=C/C[C@H](C)C1=CC[C@@H]\\2[C@@]1(CCC/C2=C\\C=C/3\\C[C@H](C[C@@H](C3=C)F)O)C)O
InChI
InChI=1S/C29H43FO2/c1-6-29(32,7-2)17-8-10-20(3)25-14-15-26-22(11-9-16-28(25,26)5)12-13-23-18-24(31)19-27(30)21(23)4/h8,12-14,17,20,24,26-27,31-32H,4,6-7,9-11,15-16,18-19H2,1-3,5H3/b17-8+,22-12+,23-13-/t20-,24+,26-,27-,28+/m0/s1
InChIKey
LRLWXBHFPGSUOX-GJQYOBCGSA-N
Cross-matching ID
PubChem CID
11396600
CAS Number
199798-84-0
DrugBank ID
DB06194
TTD ID
D00SZR

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Vitamin D3 receptor (VDR) TTK59TV VDR_HUMAN Agonist [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Vitamin D3 receptor (VDR) DTT VDR 1.69E-02 -0.23 -0.66
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Vitamin D receptor 2016: novel ligands and structural insights.Expert Opin Ther Pat. 2016 Nov;26(11):1291-1306.