General Information of Drug (ID: DMXBITO)

Drug Name
KSP-BCS-1-alpha-CHF2-1624F2-2
Synonyms CHEMBL220140; KSP-BCS-1-alpha-CHF2-1624F2-2
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): 2 Molecular Weight (mw) 512.7
Logarithm of the Partition Coefficient (xlogp) 7.1
Rotatable Bond Count (rotbonds) 9
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C30H44F4O2
IUPAC Name
(1S,3Z,5S)-3-[(2E)-2-[(3aS,7aS)-1-[(2R)-6-ethyl-5,5-difluoro-6-hydroxyoctan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-5-(difluoromethyl)-4-methylidenecyclohexan-1-ol
Canonical SMILES
CCC(CC)(C(CC[C@@H](C)C1=CC[C@@H]\\2[C@@]1(CCC/C2=C\\C=C/3\\C[C@H](C[C@@H](C3=C)C(F)F)O)C)(F)F)O
InChI
InChI=1S/C30H44F4O2/c1-6-29(36,7-2)30(33,34)16-14-19(3)25-12-13-26-21(9-8-15-28(25,26)5)10-11-22-17-23(35)18-24(20(22)4)27(31)32/h10-12,19,23-24,26-27,35-36H,4,6-9,13-18H2,1-3,5H3/b21-10+,22-11-/t19-,23-,24+,26+,28-/m1/s1
InChIKey
CUKDGTJRZFQGCK-HBXJJCJFSA-N
Cross-matching ID
PubChem CID
16094778
TTD ID
D0X3DK

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 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
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 Low-calcemic, highly antiproliferative, 1-difluoromethyl hybrid analogs of the natural hormone 1alpha,25-dihydroxyvitamin D3: design, synthesis, an... J Med Chem. 2006 Dec 14;49(25):7513-7.