Details of the Drug

General Information of Drug (ID: DM7OE9F)

• Drug Name: Atocalcitol
• Synonyms: KH-1650

Indication

Disease Entry	ICD 11	Status	REF
Psoriasis vulgaris	EA90	Discontinued in Phase 2	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 494.7
  Logarithm of the Partition Coefficient (xlogp); 4.9
  Rotatable Bond Count (rotbonds); 7
  Hydrogen Bond Donor Count (hbonddonor); 3
  Hydrogen Bond Acceptor Count (hbondacc); 4
• Chemical Identifiers:
  Formula: C32H46O4
  IUPAC Name: (1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-1-[[3-(2-hydroxypropan-2-yl)phenyl]methoxy]propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
  Canonical SMILES: C[C@@H](COCC1=CC(=CC=C1)C(C)(C)O)[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
  InChI: InChI=1S/C32H46O4/c1-21(19-36-20-23-8-6-10-26(16-23)31(3,4)35)28-13-14-29-24(9-7-15-32(28,29)5)11-12-25-17-27(33)18-30(34)22(25)2/h6,8,10-12,16,21,27-30,33-35H,2,7,9,13-15,17-20H2,1,3-5H3/b24-11+,25-12-/t21-,27+,28+,29-,30-,32+/m0/s1
  InChIKey: CFIFSLBCJAXYTC-FJLAUVHZSA-N
• Cross-matching ID:
  PubChem CID: 6445225
  CAS Number: 302904-82-1
  TTD ID: D06SBK

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	[2]

Molecular Expression Atlas of This Drug

• The Studied Disease: Psoriasis vulgaris
• ICD Disease Classification: EA90

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] Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800014844)
• [2] Elocalcitol, a vitamin D3 analog for the potential treatment of benign prostatic hyperplasia, overactive bladder and male infertility. IDrugs. 2009 Jun;12(6):381-93.