Details of the Drug

General Information of Drug (ID: DMO9LBE)

Drug Name
SUN N4057
Synonyms
Piclozotan; UNII-FQE44HS7AH; FQE44HS7AH; CHEMBL345237; 182415-09-4; SUN N4057; Piclozotan [INN]; 3-Chloro-4-(4-(4-(2-pyridinyl)-1,2,3,6-tetrahydropyridin-1-yl)butyl)-1,4-benzoxazepin-5(4H)-one; SCHEMBL562627; URMTUEWUIGOJBW-UHFFFAOYSA-N; SUN N-4057; BDBM50097342; DB12361; L001621; 3-Chloro-4-[4-(3'',6''-dihydro-2''H-[2,4'']bipyridinyl-1''-yl)-butyl]-4H-benzo[f][1,4]oxazepin-5-one; 3-chloro-4,5-dihydro-4-(4-(4-(2-pyridyl)-1,2,5,6-tetrahydropyridin-1-yl)butyl)-1,4-benzoxazepin-5-one
Indication
Disease Entry ICD 11 Status REF
Coronary artery disease BA80 Phase 2 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 409.9
Logarithm of the Partition Coefficient (xlogp) 3.6
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C23H24ClN3O2
IUPAC Name
3-chloro-4-[4-(4-pyridin-2-yl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1,4-benzoxazepin-5-one
Canonical SMILES
C1CN(CC=C1C2=CC=CC=N2)CCCCN3C(=COC4=CC=CC=C4C3=O)Cl
InChI
InChI=1S/C23H24ClN3O2/c24-22-17-29-21-9-2-1-7-19(21)23(28)27(22)14-6-5-13-26-15-10-18(11-16-26)20-8-3-4-12-25-20/h1-4,7-10,12,17H,5-6,11,13-16H2
InChIKey
URMTUEWUIGOJBW-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
9801640
CAS Number
182415-09-4
UNII
FQE44HS7AH
DrugBank ID
DB12361
TTD ID
D0F6TD

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 Agonist [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Coronary artery disease
ICD Disease Classification BA80
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
5-HT 1A receptor (HTR1A) DTT HTR1A 2.18E-01 -0.11 -0.51
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 ClinicalTrials.gov (NCT00272909) Efficacy of SUN N4057 in Subjects With Acute Ischemic Stroke and Measurable Penumbra on Magnetic Resonance Imaging (MRI). U.S. National Institutes of Health.
2 Experimental study of pharmacological hypothermia: enhanced neuroprotective effect of a novel 5-HT 1 A agonist SUN N4057 by the pharmacological hypothermia. No To Shinkei. 2001 Sep;53(9):853-8.