Details of the Drug

General Information of Drug (ID: DMJV3R7)

• Drug Name: KSP-BCS-1-alpha-CHF2-20-epi-22-oxabishomo-26-OH
• Synonyms: CHEMBL376093; KSP-BCS-1-alpha-CHF2-20-epi-22-oxabishomo-26-OH

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 1:
  Molecular Weight (mw); 494.7
  Logarithm of the Partition Coefficient (xlogp); 6.6
  Rotatable Bond Count (rotbonds); 10
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 5
• Chemical Identifiers:
  Formula: C30H48F2O3
  IUPAC Name: (1S,3Z,5S)-3-[(2E)-2-[(1S,3aS,7aS)-1-[(1R)-1-(4-ethyl-4-hydroxyhexoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-(difluoromethyl)-4-methylidenecyclohexan-1-ol
  Canonical SMILES: CCC(CC)(CCCO[C@H](C)[C@H]1CC[C@@H]\\2[C@@]1(CCC/C2=C\\C=C/3\\C[C@H](C[C@@H](C3=C)C(F)F)O)C)O
  InChI: InChI=1S/C30H48F2O3/c1-6-30(34,7-2)16-9-17-35-21(4)26-13-14-27-22(10-8-15-29(26,27)5)11-12-23-18-24(33)19-25(20(23)3)28(31)32/h11-12,21,24-28,33-34H,3,6-10,13-19H2,1-2,4-5H3/b22-11+,23-12-/t21-,24-,25+,26-,27+,29-/m1/s1
  InChIKey: JHEXIWJRXZGBMA-AFLZJIMUSA-N
• Cross-matching ID:
  PubChem CID: 16094779
  TTD ID: D0XZ2P

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 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

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.