Details of the Drug

General Information of Drug (ID: DMIEFH0)

Drug Name
REC-15/3079
Synonyms REC-3079; 5 HT1A antagonist, Recordati
Indication
Disease Entry ICD 11 Status REF
Urinary incontinence MF50.2 Discontinued in Phase 2 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 466.6
Logarithm of the Partition Coefficient (xlogp) 4.8
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C26H34N4O4
IUPAC Name
N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-N-(2-nitrophenyl)cyclohexanecarboxamide
Canonical SMILES
COC1=CC=CC=C1N2CCN(CC2)CCN(C3=CC=CC=C3[N+](=O)[O-])C(=O)C4CCCCC4
InChI
InChI=1S/C26H34N4O4/c1-34-25-14-8-7-13-24(25)28-18-15-27(16-19-28)17-20-29(26(31)21-9-3-2-4-10-21)22-11-5-6-12-23(22)30(32)33/h5-8,11-14,21H,2-4,9-10,15-20H2,1H3
InChIKey
HVMKWKIPLGPYAR-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
9847377
TTD ID
D04HXS

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

Molecular Expression Atlas of This Drug

The Studied Disease Urinary incontinence
ICD Disease Classification MF50.2
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 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: 74).
2 N-[2-[4-(2-methoxyphenyl)-1-piperazinyl]ethyl]-N-(2-nitrophenyl) cyclohexanecarboxamide: a novel pre- and postsynaptic 5-hydroxytryptamine(1A) receptor antagonist active on the lower urinary tract. JPharmacol Exp Ther. 2001 Dec;299(3):1027-37.