Details of the Drug

General Information of Drug (ID: DMVP7HI)

• Drug Name: Nestorone
• Synonyms: Nestorone; Nestorone MDTS; Nestorone metered dose transdermal system; Nestorone transdermal spray, Acrux; ST-1435; Nestorone transdermal spray, Population Council/Acrux

Indication

Disease Entry	ICD 11	Status	REF
Endometriosis	GA10	Phase 3	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 370.5
  Logarithm of the Partition Coefficient (xlogp); 2.9
  Rotatable Bond Count (rotbonds); 3
  Hydrogen Bond Donor Count (hbonddonor); 0
  Hydrogen Bond Acceptor Count (hbondacc); 4
• Chemical Identifiers:
  Formula: C23H30O4
  IUPAC Name: [(8R,9S,10R,13S,14S,17R)-17-acetyl-13-methyl-16-methylidene-3-oxo-2,6,7,8,9,10,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
  Canonical SMILES: CC(=O)[C@]1(C(=C)C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@H]34)C)OC(=O)C
  InChI: InChI=1S/C23H30O4/c1-13-11-21-20-7-5-16-12-17(26)6-8-18(16)19(20)9-10-22(21,4)23(13,14(2)24)27-15(3)25/h12,18-21H,1,5-11H2,2-4H3/t18-,19+,20+,21-,22-,23-/m0/s1
  InChIKey: CKFBRGLGTWAVLG-GOMYTPFNSA-N
• Cross-matching ID:
  PubChem CID: 108059
  CAS Number: -35-5
  TTD ID: D02HUB

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Progesterone receptor (PGR)	TTUV8G9	PRGR_HUMAN	Agonist	[2]

Molecular Expression Atlas of This Drug

• The Studied Disease: Endometriosis
• ICD Disease Classification: GA10

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Progesterone receptor (PGR)	DTT	PGR	3.26E-38	-3.79	-2.5

References

• [1] ClinicalTrials.gov (NCT00455156) Study of the Safety, Efficacy and Cycle Control of a Contraceptive Vaginal Ring. U.S. National Institutes of Health.
• [2] Efficacy of the selective progesterone receptor agonist Nestorone for chronic experimental autoimmune encephalomyelitis. J Neuroimmunol. 2014 Nov 15;276(1-2):89-97.