Details of the Drug

General Information of Drug (ID: DMI8T1Y)

Drug Name
PMID24809814C31
Synonyms 4q6r; GTPL8465; BDBM50018282; 30J
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 455
Logarithm of the Partition Coefficient (xlogp) 5.1
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C26H23ClN6
IUPAC Name
6-[(2R)-4-(4-benzyl-7-chlorophthalazin-1-yl)-2-methylpiperazin-1-yl]pyridine-3-carbonitrile
Canonical SMILES
C[C@@H]1CN(CCN1C2=NC=C(C=C2)C#N)C3=NN=C(C4=C3C=C(C=C4)Cl)CC5=CC=CC=C5
InChI
InChI=1S/C26H23ClN6/c1-18-17-32(11-12-33(18)25-10-7-20(15-28)16-29-25)26-23-14-21(27)8-9-22(23)24(30-31-26)13-19-5-3-2-4-6-19/h2-10,14,16,18H,11-13,17H2,1H3/t18-/m1/s1
InChIKey
XUZUIICAPXZZDU-GOSISDBHSA-N
Cross-matching ID
PubChem CID
73729049
ChEBI ID
CHEBI:79045
TTD ID
D0S5OU

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Sphingosine-1-phosphate lyase 1 (SGPL1) TT618Q2 SGPL1_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
Sphingosine-1-phosphate lyase 1 (SGPL1) DTT SGPL1 1.63E-02 0.38 0.9
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Orally active 7-substituted (4-benzylphthalazin-1-yl)-2-methylpiperazin-1-yl]nicotinonitriles as active-site inhibitors of sphingosine 1-phosphate lyase for the treatment of multiple sclerosis. J MedChem. 2014 Jun 26;57(12):5074-84.