Details of the Drug

General Information of Drug (ID: DM94IJC)

Drug Name
JNJ-19398990
Synonyms JNJ-19398990; CHEMBL1085429; BDBM50310424
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): 2 Molecular Weight (mw) 513.6
Logarithm of the Partition Coefficient (xlogp) 5.5
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C32H35NO5
IUPAC Name
1-[2-[4-[(19R)-5,15-dimethoxy-8,18-dioxatetracyclo[9.8.0.02,7.012,17]nonadeca-1(11),2(7),3,5,12(17),13,15-heptaen-19-yl]phenoxy]ethyl]piperidine
Canonical SMILES
COC1=CC2=C(C=C1)C3=C([C@H](O2)C4=CC=C(C=C4)OCCN5CCCCC5)C6=C(C=C(C=C6)OC)OCC3
InChI
InChI=1S/C32H35NO5/c1-34-24-11-13-28-29(20-24)37-18-14-27-26-12-10-25(35-2)21-30(26)38-32(31(27)28)22-6-8-23(9-7-22)36-19-17-33-15-4-3-5-16-33/h6-13,20-21,32H,3-5,14-19H2,1-2H3/t32-/m1/s1
InChIKey
IFCSDJGUXGRSFR-JGCGQSQUSA-N
Cross-matching ID
PubChem CID
10029432
CAS Number
810668-60-1
TTD ID
D09UQU

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Estrogen receptor (ESR) TTZAYWL ESR1_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Identification and structure-activity relationships of chromene-derived selective estrogen receptor modulators for treatment of postmenopausal symp... J Med Chem. 2009 Dec 10;52(23):7544-69.