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]
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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
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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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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)

MEA Detail

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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.