Details of the Drug

General Information of Drug (ID: DMGFOQJ)

Drug Name
(S)-N-[1-(3-morpholin-4-yl-phenyl)-ethyl]-3-phenyl-acrylamide
Synonyms (S)-1 [PMID: 16904708]; compound 2 [PMID: 12852750]
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) 336.4
Logarithm of the Partition Coefficient (xlogp) 3.3
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C21H24N2O2
IUPAC Name
(E)-N-[(1S)-1-(3-morpholin-4-ylphenyl)ethyl]-3-phenylprop-2-enamide
Canonical SMILES
C[C@@H](C1=CC(=CC=C1)N2CCOCC2)NC(=O)/C=C/C3=CC=CC=C3
InChI
InChI=1S/C21H24N2O2/c1-17(22-21(24)11-10-18-6-3-2-4-7-18)19-8-5-9-20(16-19)23-12-14-25-15-13-23/h2-11,16-17H,12-15H2,1H3,(H,22,24)/b11-10+/t17-/m0/s1
InChIKey
QMIMHUDEVKGOTQ-DVQDXYAYSA-N
Cross-matching ID
PubChem CID
9949648
ChEBI ID
CHEMBL317935
TTD ID
D02BGR
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Voltage-gated potassium channel Kv7.2 (KCNQ2) TTPXI3S KCNQ2_HUMAN Activator [1]
Voltage-gated potassium channel Kv7.4 (KCNQ4) TT8HGRW KCNQ4_HUMAN Activator [1]
Voltage-gated potassium channel Kv7.5 (KCNQ5) TTWVL5Q KCNQ5_HUMAN Activator [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 The acrylamide (S)-1 differentially affects Kv7 (KCNQ) potassium channels. Neuropharmacology. 2006 Nov;51(6):1068-77.