Details of the Drug

General Information of Drug (ID: DMH1M6N)

Drug Name
ORG2058
Synonyms
IJLXLZGJDSJGIQ-BILPMHSYSA-N; Org-2058; Org 2058; CHEMBL2311103; 24320-06-7; (8R,9S,10R,13S,14S,16R,17S)-16-ethyl-17-(2-hydroxyacetyl)-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one; O-2058; [3H]ORG2058; [3H]-ORG2058; A)-16-ethyl-21-hydroxy-19-norpregn-4-ene-3,20-dione; AC1Q6OBA; AC1L3O6Q; SCHEMBL3273165; GTPL3454; GTPL3453; 16alpha-Ethyl-21-hydroxy-19-nor-4-pregnene-3,20-dione; BDBM50422735; (16alpha)-16-Ethyl-21-hydroxy-19-norpregn-4-ene-3,20-dione; 19-Norpregn-4-ene-3,20-dione,; ORG-2058; ORG 2058
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 344.5
Logarithm of the Partition Coefficient (xlogp) 3.8
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C22H32O3
IUPAC Name
(8R,9S,10R,13S,14S,16R,17S)-16-ethyl-17-(2-hydroxyacetyl)-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
Canonical SMILES
CC[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]2([C@H]1C(=O)CO)C
InChI
InChI=1S/C22H32O3/c1-3-13-11-19-18-6-4-14-10-15(24)5-7-16(14)17(18)8-9-22(19,2)21(13)20(25)12-23/h10,13,16-19,21,23H,3-9,11-12H2,1-2H3/t13-,16+,17-,18-,19+,21-,22+/m1/s1
InChIKey
IJLXLZGJDSJGIQ-BILPMHSYSA-N
Cross-matching ID
PubChem CID
119086
CAS Number
24320-06-7
TTD ID
D01UFF

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]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
A-kinase anchor protein 13 (AKAP13) OTOZAR14 AKP13_HUMAN Gene/Protein Processing [3]
Adropin (ENHO) OT91QASK ENHO_HUMAN Gene/Protein Processing [3]
Annexin A1 (ANXA1) OT5OFDJC ANXA1_HUMAN Gene/Protein Processing [3]
Brefeldin A-inhibited guanine nucleotide-exchange protein 1 (ARFGEF1) OTPAU0L4 BIG1_HUMAN Gene/Protein Processing [3]
Caprin-2 (CAPRIN2) OTDYKD95 CAPR2_HUMAN Gene/Protein Processing [3]
Centrosomal protein of 83 kDa (CEP83) OTNJGQ11 CEP83_HUMAN Gene/Protein Processing [3]
Cyclin-dependent kinases regulatory subunit 2 (CKS2) OTPTMHIV CKS2_HUMAN Gene/Protein Processing [3]
Desmoplakin (DSP) OTB2MOP8 DESP_HUMAN Gene/Protein Processing [3]
DNA topoisomerase 2-beta (TOP2B) OTDHKQZ8 TOP2B_HUMAN Gene/Protein Processing [3]
ETS-related transcription factor Elf-5 (ELF5) OTLRU8YF ELF5_HUMAN Gene/Protein Processing [3]
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 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 3454).
2 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Target id: 627).
3 The antiproliferative effects of progestins in T47D breast cancer cells are tempered by progestin induction of the ETS transcription factor Elf5. Mol Endocrinol. 2010 Jul;24(7):1380-92. doi: 10.1210/me.2009-0516. Epub 2010 Jun 2.