Details of the Drug

General Information of Drug (ID: DMBCQFH)

Drug Name

SUN-8399

Synonyms

Sun-8399; Sun 8399; 131112-58-8; SCHEMBL9370364; AC1L2Z10; DTXSID50156900; 4-(4-(4-(2-Pyrimidyl)-1-piperazinyl)butyl)-1,4-benzoxazepine-3,5(2H,4H)-dione; 4-(4-(4-(2-Pyrimidinyl)piperazin-1-yl)butyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-3,5-dione; L004090; 4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,4-benzoxazepine-3,5-dione; 1,4-Benzoxazepine-3,5(2H,4H)-dione, 4-(4-(4-(2-pyrimidyl)-1-piperazinyl)butyl)-

Indication

Disease Entry	ICD 11	Status	REF
Anxiety disorder	6B00-6B0Z	Discontinued in Phase 1	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

395.5

Logarithm of the Partition Coefficient (xlogp)

1.9

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

7

Chemical Identifiers

Formula: C21H25N5O3
IUPAC Name: 4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,4-benzoxazepine-3,5-dione
Canonical SMILES: C1CN(CCN1CCCCN2C(=O)COC3=CC=CC=C3C2=O)C4=NC=CC=N4
InChI: InChI=1S/C21H25N5O3/c27-19-16-29-18-7-2-1-6-17(18)20(28)26(19)11-4-3-10-24-12-14-25(15-13-24)21-22-8-5-9-23-21/h1-2,5-9H,3-4,10-16H2
InChIKey: ITTHDTFPCPHJOU-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 131339
CAS Number: 131112-58-8
TTD ID: D0T8KF

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

Anxiety disorder

ICD Disease Classification

6B00-6B0Z

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	Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800001433)
2	Effects of SUN 8399, a potent and selective 5-HT1A agonist, on conflict behavior and ambulatory activity in mice: comparison with those of buspirone, tandospirone and diazepam. Jpn J Pharmacol. 1994 Apr;64(4):273-80.