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

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) Jump to Detail Molecular Expression Atlas of This Drug

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.