Details of the Drug

General Information of Drug (ID: DMOIP7R)

Drug Name
Flesinoxan
Synonyms Flesinoxan hydrochloride; DU-29373
Indication
Disease Entry ICD 11 Status REF
Anxiety disorder 6B00-6B0Z Discontinued in Phase 3 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 415.5
Logarithm of the Partition Coefficient (xlogp) 2
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C22H26FN3O4
IUPAC Name
4-fluoro-N-[2-[4-[(2S)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperazin-1-yl]ethyl]benzamide
Canonical SMILES
C1CN(CCN1CCNC(=O)C2=CC=C(C=C2)F)C3=C4C(=CC=C3)O[C@H](CO4)CO
InChI
InChI=1S/C22H26FN3O4/c23-17-6-4-16(5-7-17)22(28)24-8-9-25-10-12-26(13-11-25)19-2-1-3-20-21(19)29-15-18(14-27)30-20/h1-7,18,27H,8-15H2,(H,24,28)/t18-/m0/s1
InChIKey
NYSDRDDQELAVKP-SFHVURJKSA-N
Cross-matching ID
PubChem CID
57347
CAS Number
98206-10-1
TTD ID
D02VZP
VARIDT ID
DR01350

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]

Drug Transporter (DTP)
DTP Name DTP ID UniProt ID MOA REF
P-glycoprotein 1 (ABCB1) DTUGYRD MDR1_HUMAN Substrate [3]
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
P-glycoprotein 1 (ABCB1) DTP P-GP 1.08E-01 -2.87E-01 -5.57E-01
P-glycoprotein 1 (ABCB1) DTP P-GP 2.05E-01 1.60E-01 1.37E+00
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 1).
2 Effect of sustained administration of the 5-HT1A receptor agonist flesinoxan on rat 5-HT neurotransmission. Eur Neuropsychopharmacol. 1999 Sep;9(5):427-40.
3 Active efflux of the 5-HT(1A) receptor agonist flesinoxan via P-glycoprotein at the blood-brain barrier. Eur J Pharm Sci. 2001 Aug;14(1):81-6.