Details of the Drug

General Information of Drug (ID: DMLNMEA)

Drug Name
Estradiol valerate/dienogest
Synonyms Climodien; Climodiene; Dienogest/estradiol valerate; DNG/E2V; E2V/DNG; Klimodien; Lafamme
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Approved [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski):
1		 Molecular Weight 667.9
Topological Polar Surface Area Not Available
Rotatable Bond Count 6
Hydrogen Bond Donor Count 2
Hydrogen Bond Acceptor Count 6
Chemical Identifiers
Formula
C43H57NO5
IUPAC Name
[(8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] pentanoate;2-[(8S,13S,14S,17R)-17-hydroxy-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]acetonitrile
Canonical SMILES
CCCCC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=C3C=CC(=C4)O)C.C[C@]12CCC3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@]2(CC#N)O
InChI
InChI=1S/C23H32O3.C20H25NO2/c1-3-4-5-22(25)26-21-11-10-20-19-8-6-15-14-16(24)7-9-17(15)18(19)12-13-23(20,21)2;1-19-8-6-16-15-5-3-14(22)12-13(15)2-4-17(16)18(19)7-9-20(19,23)10-11-21/h7,9,14,18-21,24H,3-6,8,10-13H2,1-2H3;12,17-18,23H,2-10H2,1H3/t18-,19-,20+,21+,23+;17-,18+,19+,20-/m11/s1
InChIKey
LRHSUZNWLAJWRT-GAJBHWORSA-N
Cross-matching ID
PubChem CID
9874560
CAS Number
307334-58-3
TTD ID
D06RFG

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Progesterone receptor (PGR) TTUV8G9 PRGR_HUMAN Modulator [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

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
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 Drugs@FDA. U.S. Food and Drug Administration. U.S. Department of Health & Human Services. 2015
2 Mullard A: 2010 FDA drug approvals. Nat Rev Drug Discov. 2011 Feb;10(2):82-5.
3 Clinical pipeline report, company report or official report of lipocine.
4 Preclinical experience with two selective progesterone receptor modulators on breast and endometrium. Steroids. 2000 Oct-Nov;65(10-11):733-40.
5 Pharmacological profile of progestins. Maturitas. 2008 Sep-Oct;61(1-2):151-7.
6 Focus on anastrozole and breast cancer. Curr Med Res Opin. 2003;19(8):683-8.
7 2018 FDA drug approvals.Nat Rev Drug Discov. 2019 Feb;18(2):85-89.
8 Dienogest is a selective progesterone receptor agonist in transactivation analysis with potent oral endometrial activity due to its efficient pharm... Steroids. 2008 Feb;73(2):222-31.
9 Contribution of functional groups of 19-nor-progestogens to binding to progesterone and estradiol-17beta receptors in rabbit uterus. Endocrinology. 1977 Jun;100(6):1579-84.