Details of the Drug

General Information of Drug (ID: DMDQBAL)

Drug Name
CP-293019
Synonyms
CP-293019; CHEMBL66227; GTPL977; SCHEMBL6844226; BDBM50069041; CP293019; CP 293019; 7-(4-Fluoro-phenoxymethyl)-2-(5-fluoro-pyrimidin-2-yl)-octahydro-pyrido[1,2-a]pyrazine (CP-293019); (7R,9aalpha)-2-(5-Fluoro-2-pyrimidinyl)-7alpha-(4-fluorophenoxymethyl)octahydro-6H-pyrido[1,2-a]pyrazine; (7R,9aS)-7-[(4-fluorophenoxy)methyl]-2-(5-fluoropyrimidin-2-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 360.4
Logarithm of the Partition Coefficient (xlogp) 3.1
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C19H22F2N4O
IUPAC Name
(7R,9aS)-7-[(4-fluorophenoxy)methyl]-2-(5-fluoropyrimidin-2-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
Canonical SMILES
C1C[C@H]2CN(CCN2C[C@@H]1COC3=CC=C(C=C3)F)C4=NC=C(C=N4)F
InChI
InChI=1S/C19H22F2N4O/c20-15-2-5-18(6-3-15)26-13-14-1-4-17-12-25(8-7-24(17)11-14)19-22-9-16(21)10-23-19/h2-3,5-6,9-10,14,17H,1,4,7-8,11-13H2/t14-,17+/m1/s1
InChIKey
QXWNESOGWFJDFR-PBHICJAKSA-N
Cross-matching ID
PubChem CID
9820261
ChEBI ID
CHEMBL66227
TTD ID
D0Z7AW
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Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
5-HT 1A receptor (HTR1A) TTSQIFT 5HT1A_HUMAN Inhibitor [1]
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Molecular Expression Atlas of This Drug

Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
5-HT 1A receptor (HTR1A) DTT HTR1A 7.49E-01 -0.02 -0.06
5-HT 1A receptor (HTR1A) DTT HTR1A 3.45E-01 -0.02 -0.14
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Synthesis, SAR and pharmacology of CP-293,019: a potent, selective dopamine D4 receptor antagonist. Bioorg Med Chem Lett. 1998 Apr 7;8(7):725-30.