Details of the Drug

General Information of Drug (ID: DM15MRZ)

Drug Name
IMR-687
Synonyms
Tovinontrine; UNII-W248Y1AKOR; W248Y1AKOR; 2062661-53-2; a]pyrazin-8(7H)-one; CHEMBL4297290; SCHEMBL20358493; BDBM426313; US10513524, Compound (P3; 6-{(3S,4S)-4-methyl-1-[(pyrimidin-2-; yl)methyl]pyrrolidin-3-yl}-3-(oxan-4-yl)imidazo[1,5-; 6-((3S,4S)-4-Methyl-1-(pyrimidin-2-ylmethyl)pyrrolidin-3-yl)-3-tetrahydropyran-4-yl-7himidazo(1,5-a)pyrazin-8-one; Imidazo(1,5-a)pyrazin-8(7H)-one, 6-((3S,4S)-4-methyl-1-(2-pyrimidinylmethyl)-3-pyrrolidinyl)-3-(tetrahydro-2H-pyran-4-yl)-
Indication
Disease Entry ICD 11 Status REF
Sickle-cell disorder 3A51 Phase 2 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 394.5
Logarithm of the Partition Coefficient (xlogp) 0.4
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C21H26N6O2
IUPAC Name
6-[(3S,4S)-4-methyl-1-(pyrimidin-2-ylmethyl)pyrrolidin-3-yl]-3-(oxan-4-yl)-7H-imidazo[1,5-a]pyrazin-8-one
Canonical SMILES
C[C@@H]1CN(C[C@H]1C2=CN3C(=CN=C3C4CCOCC4)C(=O)N2)CC5=NC=CC=N5
InChI
InChI=1S/C21H26N6O2/c1-14-10-26(13-19-22-5-2-6-23-19)11-16(14)17-12-27-18(21(28)25-17)9-24-20(27)15-3-7-29-8-4-15/h2,5-6,9,12,14-16H,3-4,7-8,10-11,13H2,1H3,(H,25,28)/t14-,16-/m1/s1
InChIKey
GWGNPYYVGANHRJ-GDBMZVCRSA-N
Cross-matching ID
PubChem CID
124220601
ChEBI ID
CHEMBL4297290
CAS Number
2062661-53-2
UNII
W248Y1AKOR
DrugBank ID
DB16193
TTD ID
D1Z0IM
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Phosphodiesterase 9 (PDE9) TTZOEBC PDE9A_HUMAN Inhibitor [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Sickle-cell disorder
ICD Disease Classification 3A51
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Phosphodiesterase 9 (PDE9) DTT PDE9A 8.73E-03 0.07 0.36
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 ClinicalTrials.gov (NCT03401112) A Study of IMR-687 in Adult Patients With Sickle Cell Anaemia (Homozygous HbSS or Sickle-beta0 Thalassemia). U.S. National Institutes of Health.
2 Clinical pipeline report, company report or official report of Imara.