Details of the Drug

General Information of Drug (ID: DMSLHDN)

Drug Name
EM-1424
Synonyms CHEMBL490978
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 485.6
Logarithm of the Partition Coefficient (xlogp) 4.9
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C28H39NO6
IUPAC Name
amino (13S,17R)-3-(2-methoxyethoxy)-5',5',13-trimethyl-6'-oxospiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,2'-oxane]-2-carboxylate
Canonical SMILES
C[C@]12CCC3C(C1CC[C@@]24CCC(C(=O)O4)(C)C)CCC5=CC(=C(C=C35)C(=O)ON)OCCOC
InChI
InChI=1S/C28H39NO6/c1-26(2)11-12-28(34-25(26)31)10-8-22-19-6-5-17-15-23(33-14-13-32-4)21(24(30)35-29)16-20(17)18(19)7-9-27(22,28)3/h15-16,18-19,22H,5-14,29H2,1-4H3/t18?,19?,22?,27-,28+/m0/s1
InChIKey
CUTJLDJFYWQIRX-LFCNJKSUSA-N
Cross-matching ID
PubChem CID
23647683
TTD ID
D0ZR1V

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Dihydrodiol dehydrogenase type I (AKR1C3) TT5ZWB6 AK1C3_HUMAN Inhibitor [1]
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
Dihydrodiol dehydrogenase type I (AKR1C3) DTT AKR1C3 4.06E-01 1.39 0.74
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Structure-based inhibitor design for an enzyme that binds different steroids: a potent inhibitor for human type 5 17beta-hydroxysteroid dehydrogenase. J Biol Chem. 2007 Mar 16;282(11):8368-79.