Details of the Drug

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
• #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 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.