Details of the Drug

General Information of Drug (ID: DMA0E2Q)

Drug Name
ML398
Synonyms ML398; CHEMBL3335556; GTPL8440; BDBM50027083; VU0603865-1; VU0603865-2
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): 0 Molecular Weight (mw) 315.8
Logarithm of the Partition Coefficient (xlogp) 4.4
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C19H22ClNO
IUPAC Name
(2R)-4-[(4-chlorophenyl)methyl]-2-(2-phenylethyl)morpholine
Canonical SMILES
C1CO[C@@H](CN1CC2=CC=C(C=C2)Cl)CCC3=CC=CC=C3
InChI
InChI=1S/C19H22ClNO/c20-18-9-6-17(7-10-18)14-21-12-13-22-19(15-21)11-8-16-4-2-1-3-5-16/h1-7,9-10,19H,8,11-15H2/t19-/m1/s1
InChIKey
CVKXGRRJHJHUFY-LJQANCHMSA-N
Cross-matching ID
PubChem CID
72737723
TTD ID
D08QPU

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Dopamine D4 receptor (D4R) TTE0A2F DRD4_HUMAN Antagonist [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
Dopamine D4 receptor (D4R) DTT DRD4 1.90E-01 0.19 0.76
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Discovery and Characterization of ML398, a Potent and Selective Antagonist of the D4 Receptor with in Vivo Activity. ACS Med Chem Lett. 2014 Jul 9;5(9):1060-4.