Details of the Drug

General Information of Drug (ID: DMHTIGU)

• Drug Name: MK-5442

Indication

Disease Entry	ICD 11	Status	REF
Osteoporosis	FB83.0	Phase 2	[1]

• #Ro5 Violations (Lipinski): 2:
  Molecular Weight (mw); 514
  Logarithm of the Partition Coefficient (xlogp); 3.5
  Rotatable Bond Count (rotbonds); 11
  Hydrogen Bond Donor Count (hbonddonor); 3
  Hydrogen Bond Acceptor Count (hbondacc); 6
• Chemical Identifiers:
  Formula: C29H33ClFNO4
  IUPAC Name: 4-[2-[(1R)-1-[(2R)-3-[[1-(4-chloro-3-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid
  Canonical SMILES: CC1=C(C=CC(=C1)C2=CC=CC=C2[C@@H](C)OC[C@@H](CNC(C)(C)CC3=CC(=C(C=C3)Cl)F)O)C(=O)O
  InChI: InChI=1S/C29H33ClFNO4/c1-18-13-21(10-11-23(18)28(34)35)25-8-6-5-7-24(25)19(2)36-17-22(33)16-32-29(3,4)15-20-9-12-26(30)27(31)14-20/h5-14,19,22,32-33H,15-17H2,1-4H3,(H,34,35)/t19-,22-/m1/s1
  InChIKey: UNFHDRVFEQPUEL-DENIHFKCSA-N
• Cross-matching ID:
  PubChem CID: 46917559
  CAS Number: 787583-71-5
  TTD ID: D0H8OA

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Extracellular calcium-sensing receptor (CASR)	TTBUYHA	CASR_HUMAN	Modulator	[2]

Molecular Expression Atlas of This Drug

• The Studied Disease: Osteoporosis
• ICD Disease Classification: FB83.0

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Extracellular calcium-sensing receptor (CASR)	DTT	CASR	5.81E-02	-0.03	-0.19

References

• [1] ClinicalTrials.gov (NCT00960934) A Dose-Ranging Study of MK-5442 in Postmenopausal Women With Osteoporosis (MK-5442-001). U.S. National Institutes of Health.
• [2] Antagonist for calcium-sensing receptor. JTT-305/MK-5442. Clin Calcium. 2011 Jan;21(1):89-93.