Details of the Drug

General Information of Drug (ID: DMI8795)

Drug Name
UK-371800
Indication
Disease Entry ICD 11 Status REF
Erectile dysfunction HA01.1 Phase 1 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 519.6
Logarithm of the Partition Coefficient (xlogp) 0.7
Rotatable Bond Count (rotbonds) 9
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 10
Chemical Identifiers
Formula
C23H33N7O5S
IUPAC Name
3-ethyl-5-[5-(4-ethylpiperazin-1-yl)sulfonyl-2-[(2R)-1-methoxypropan-2-yl]oxypyridin-3-yl]-2-methyl-6H-pyrazolo[4,3-d]pyrimidin-7-one
Canonical SMILES
CCC1=C2C(=NN1C)C(=O)NC(=N2)C3=C(N=CC(=C3)S(=O)(=O)N4CCN(CC4)CC)O[C@H](C)COC
InChI
InChI=1S/C23H33N7O5S/c1-6-18-19-20(27-28(18)4)22(31)26-21(25-19)17-12-16(13-24-23(17)35-15(3)14-34-5)36(32,33)30-10-8-29(7-2)9-11-30/h12-13,15H,6-11,14H2,1-5H3,(H,25,26,31)/t15-/m1/s1
InChIKey
WKISNFXGTYNPOO-OAHLLOKOSA-N
Cross-matching ID
PubChem CID
135430955
TTD ID
D09OCK

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 Erectile dysfunction
ICD Disease Classification HA01.1
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 Highly potent and selective chiral inhibitors of PDE5: an illustration of Pfeiffer's rule. Bioorg Med Chem Lett. 2008 Dec 1;18(23):6033-6.