General Information of Drug (ID: DMZH3MX)

Drug Name
US9073936, 2
Synonyms CHEMBL3678505; SCHEMBL16036012; BDBM168127; US9073936, 2
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 462.5
Logarithm of the Partition Coefficient (xlogp) 3.4
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C25H27FN6O2
IUPAC Name
5-(4-fluoroanilino)-4-[[4-(1-hydroxyethyl)phenyl]methyl]-8,11,11-trimethyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one
Canonical SMILES
CC(C1=CC=C(C=C1)CN2C(=C3C(=N2)N4CC(N=C4N(C3=O)C)(C)C)NC5=CC=C(C=C5)F)O
InChI
InChI=1S/C25H27FN6O2/c1-15(33)17-7-5-16(6-8-17)13-32-21(27-19-11-9-18(26)10-12-19)20-22(29-32)31-14-25(2,3)28-24(31)30(4)23(20)34/h5-12,15,27,33H,13-14H2,1-4H3
InChIKey
PSUHAEXBWCRQED-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
86279224
TTD ID
D0HO1Q

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Phosphodiesterase 1B (PDE1B) TT3ZS42 PDE1B_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Organic compounds. US9598426.