Details of the Drug

General Information of Drug (ID: DMUZ9LX)

Drug Name
[3H]L655708
Synonyms YKYOQIXTECBVBB-UHFFFAOYSA-N; ethyl 15-methoxy-12-oxo-2,4,11-triazatetracyclo[11400^{2,6}0^{7,11}]heptadeca-1(13),3,5,14,16-pentaene-5-carboxylate; AC1N5TG4; GTPL4363; GTPL4238; CHEBI:91920; HMS3267P07
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 341.4
Logarithm of the Partition Coefficient (xlogp) 1.8
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C18H19N3O4
IUPAC Name
ethyl 15-methoxy-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylate
Canonical SMILES
CCOC(=O)C1=C2C3CCCN3C(=O)C4=C(N2C=N1)C=CC(=C4)OC
InChI
InChI=1S/C18H19N3O4/c1-3-25-18(23)15-16-14-5-4-8-20(14)17(22)12-9-11(24-2)6-7-13(12)21(16)10-19-15/h6-7,9-10,14H,3-5,8H2,1-2H3
InChIKey
YKYOQIXTECBVBB-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
4203080
ChEBI ID
CHEBI:91920
TTD ID
D0LE1F

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
GABA(A) receptor alpha-5 (GABRA5) TTNZPQ1 GBRA5_HUMAN Modulator (allosteric modulator) [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
GABA(A) receptor alpha-5 (GABRA5) DTT GABRA5 3.15E-09 -0.68 -0.61
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: 4363).
2 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. (Target id: 408).