Details of the Drug

General Information of Drug (ID: DM2HDTM)

Drug Name
Tosagestin
Synonyms Org-30659; Org-30659/estradiol
Indication
Disease Entry ICD 11 Status REF
Contraception QA21 Phase 2 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 308.4
Logarithm of the Partition Coefficient (xlogp) 2.2
Rotatable Bond Count (rotbonds) 1
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C21H24O2
IUPAC Name
(8R,9S,10R,13S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-11-methylidene-2,6,7,8,9,10,12,14-octahydro-1H-cyclopenta[a]phenanthren-3-one
Canonical SMILES
C[C@]12CC(=C)[C@H]3[C@H]([C@@H]1C=C[C@]2(C#C)O)CCC4=CC(=O)CC[C@H]34
InChI
InChI=1S/C21H24O2/c1-4-21(23)10-9-18-17-7-5-14-11-15(22)6-8-16(14)19(17)13(2)12-20(18,21)3/h1,9-11,16-19,23H,2,5-8,12H2,3H3/t16-,17-,18-,19+,20-,21-/m0/s1
InChIKey
YJSTYQGZKJHXLN-OLGWUGKESA-N
Cross-matching ID
PubChem CID
159355
CAS Number
110072-15-6
TTD ID
D0H5BC
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

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 Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Contraception
ICD Disease Classification QA21
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Progesterone receptor (PGR) DTT PGR 3.26E-38 -3.79 -2.5
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Excretion balance and metabolism of the progestagen Org 30659 in healthy postmenopausal women. J Steroid Biochem Mol Biol. 2000 May;73(1-2):39-48.
2 Effects of progestins on the proliferation of estrogen-dependent human breast cancer cells under growth factor-defined conditions. J Steroid Biochem Mol Biol. 1992 Jun;42(5):457-65.