Details of the Drug

General Information of Drug (ID: DMDK8TR)

Drug Name
SCH-57726
Synonyms SCH-57726; CHEMBL28676; BDBM50289464
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): 1 Molecular Weight (mw) 493.6
Logarithm of the Partition Coefficient (xlogp) 6.1
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C31H35N5O
IUPAC Name
3-benzyl-2-(4-cyclohexylphenyl)-5-methylspiro[8H-imidazo[2,1-b]purine-7,1'-cyclopentane]-4-one
Canonical SMILES
CN1C(=O)C2=C(N=C(N2CC3=CC=CC=C3)C4=CC=C(C=C4)C5CCCCC5)N6C1=NC7(C6)CCCC7
InChI
InChI=1S/C31H35N5O/c1-34-29(37)26-28(36-21-31(33-30(34)36)18-8-9-19-31)32-27(35(26)20-22-10-4-2-5-11-22)25-16-14-24(15-17-25)23-12-6-3-7-13-23/h2,4-5,10-11,14-17,23H,3,6-9,12-13,18-21H2,1H3
InChIKey
COWBACSJPXQWNS-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
44278378
TTD ID
D0KD6S

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Phosphodiesterase 5A (PDE5A) TTJ0IQB PDE5A_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
Phosphodiesterase 5A (PDE5A) DTT PDE5A 1.60E-01 -0.25 -0.99
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 The Gif system as a tool in medicinal chemistry: The oxidation of Sch 57726 under GoAggIII conditions, Bioorg. Med. Chem. Lett. 7(11):1381-1386 (1997).