Details of the Drug

General Information of Drug (ID: DM37YJH)

Drug Name
SRA880
Synonyms NVP-SRA880; obelin
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 464.6
Logarithm of the Partition Coefficient (xlogp) 3.6
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C26H32N4O4
IUPAC Name
[(3R,4aR,10aR)-6-methoxy-1-methyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-3-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
Canonical SMILES
CN1C[C@@H](C[C@H]2[C@H]1CC3=C(C2)C(=CC=C3)OC)C(=O)N4CCN(CC4)C5=CC=C(C=C5)[N+](=O)[O-]
InChI
InChI=1S/C26H32N4O4/c1-27-17-20(14-19-15-23-18(16-24(19)27)4-3-5-25(23)34-2)26(31)29-12-10-28(11-13-29)21-6-8-22(9-7-21)30(32)33/h3-9,19-20,24H,10-17H2,1-2H3/t19-,20-,24-/m1/s1
InChIKey
INULNSAIIZKOQE-YOSAUDMPSA-N
Cross-matching ID
PubChem CID
5311377
TTD ID
D00MGT

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Somatostatin receptor type 1 (SSTR1) TTIND6G SSR1_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 Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Somatostatin receptor type 1 (SSTR1) DTT SSTR1 2.39E-14 -0.6 -0.83
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: 2030).
2 SRA880, in vitro characterization of the first non-peptide somatostatin sst(1) receptor antagonist. Neurosci Lett. 2004 May 6;361(1-3):132-5.