Details of the Drug

General Information of Drug (ID: DMYRHK6)

• Drug Name: ZK159222
• Synonyms: C410228; ZK 159222

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); 512.7
  Logarithm of the Partition Coefficient (xlogp); 5
  Rotatable Bond Count (rotbonds); 10
  Hydrogen Bond Donor Count (hbonddonor); 3
  Hydrogen Bond Acceptor Count (hbondacc); 5
• Chemical Identifiers:
  Formula: C32H48O5
  IUPAC Name: butyl 1-[(E,1R,4R)-4-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-hydroxypent-2-enyl]cyclopropane-1-carboxylate
  Canonical SMILES: CCCCOC(=O)C1(CC1)[C@@H](/C=C/[C@@H](C)[C@H]2CC[C@@H]\\3[C@@]2(CCC/C3=C\\C=C/4\\C[C@H](C[C@@H](C4=C)O)O)C)O
  InChI: InChI=1S/C32H48O5/c1-5-6-18-37-30(36)32(16-17-32)29(35)14-9-21(2)26-12-13-27-23(8-7-15-31(26,27)4)10-11-24-19-25(33)20-28(34)22(24)3/h9-11,14,21,25-29,33-35H,3,5-8,12-13,15-20H2,1-2,4H3/b14-9+,23-10+,24-11-/t21-,25-,26-,27+,28+,29-,31-/m1/s1
  InChIKey: SPARTCPUGRJFRS-PBDCIXLPSA-N
• Cross-matching ID:
  PubChem CID: 9936230
  TTD ID: D0X0AM

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	Antagonist	[2]

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] URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 2789).
• [2] Carboxylic ester antagonists of 1alpha,25-dihydroxyvitamin D(3) show cell-specific actions. Chem Biol. 2000 Nov;7(11):885-94.